
          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -4.0889  -23.8659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3744  -24.2784    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0889  -23.0409    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3744  -25.1034    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6600  -25.5159    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0889  -25.5159    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6600  -23.8659    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8035  -24.2784    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5179  -23.8659    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6600  -23.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9455  -24.2784    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2375  -24.6864    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2396  -25.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5324  -25.9124    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1758  -25.5032    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1725  -24.6819    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5353  -24.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3577  -24.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5264  -23.5678    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9455  -22.6284    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5181  -21.8081    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8912  -25.9142    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8930  -26.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6648  -21.4002    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.29242982390206

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
    2.2724    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0192   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2105    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7204    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0192   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1242    0.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7336    0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3047    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 17  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  2  0  0  0  0
 16  3  1  0  0  0  0
  7  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
 16  5  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
 17  8  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 17 14  1  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 20 22  1  1  0  0  0
 21 25  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.82188674768537

><pIC50 value against TTDC00076>
5.47833898488793

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.63827216398241

><pIC50 value against TTDC00076>
9.14266750356873

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00076>
6.13667713987954

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00076>
7.10237290870956

$$$$

  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
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    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 TTDC00076>
9.42021640338319

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    7.9393    0.5586    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7643    0.5586    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0193    1.3432    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3518    1.8282    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6844    1.3432    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8087    1.1038    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2805    1.7806    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7826    2.4384    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0031    2.1681    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4543   -0.1088    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8997    1.5982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7281    2.4052    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2866    1.0461    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9435    2.6601    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7898   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3049   -1.5299    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6149   -0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0175   -1.5904    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8416   -1.5976    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2609   -0.8860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8499   -0.1657    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0270   -0.1620    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0859   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4934   -1.6089    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3184   -1.6146    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7213   -2.3346    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5455   -2.3405    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9638   -1.6284    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7290   -0.9062    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5489   -0.9100    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9605   -0.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5532    0.5084    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7301    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3222   -0.1993    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9527   -3.0580    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  3  9  1  1     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
 20 21  1  0     0  0
  1 10  1  1     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  5  1  1  0     0  0
 20 23  1  0     0  0
  5 11  1  1     0  0
 23 24  1  0     0  0
  3  6  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  1  2  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 29  2  0     0  0
  6  7  1  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.86742015234026

><pIC50 value against TTDC00076>
5.83953146888096

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

          11280715172D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    1.5542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5917   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9792   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0500   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
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    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  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 TTDC00076>
9.04575749056067

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    3.7167   -4.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3167   -4.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -4.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -4.4375    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  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 16  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  5  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 19  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 22  2  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
 30 25  1  0     0  0
 20 16  1  0     0  0
 29 28  1  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
6.07572071393812

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          11280715212D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.5167   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12 38  1  0     0  0
 13  8  1  0     0  0
 14 27  1  0     0  0
 15 29  1  0     0  0
 16 40  1  0     0  0
 17  1  2  0     0  0
  4 18  1  6     0  0
 19  5  2  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 22 14  2  0     0  0
 23 10  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 32  1  0     0  0
 29 33  2  0     0  0
 30 14  1  0     0  0
 31 18  1  0     0  0
 32 31  2  0     0  0
 33 31  1  0     0  0
 34 23  1  0     0  0
 35  6  2  0     0  0
 36  9  2  0     0  0
  7 37  1  1     0  0
 38 45  1  0     0  0
 11 39  1  1     0  0
 40 42  1  0     0  0
 41 30  1  0     0  0
 42 37  1  0     0  0
 43 44  2  0     0  0
 44 36  1  0     0  0
 45 46  1  0     0  0
 46 39  1  0     0  0
 15 28  2  0     0  0
 12  5  1  0     0  0
 43 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00076>
5.93181413825384

$$$$

          11280714592D 1   1.00000     0.00000     0

 30 32  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
    7.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    8.0917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.7417    0.0000 C   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
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    9.1917   -3.9125    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
    9.4542   -4.7000    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
    9.7375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  5  1  0     0  0
 15 24  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21  6  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 12  2  0     0  0
 25 23  1  0     0  0
 26 18  1  0     0  0
  4 27  1  1     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 26 14  1  0     0  0
 13 15  2  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.0268721464003

><pIC50 value against TTDC00076>
6.00305075150462

$$$$

  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
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   -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
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   -3.4625    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -0.4167   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 TTDC00076>
5.77728352885242

$$$$

          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 TTDC00076>
7.30102999566398

$$$$

          11280714592D 1   1.00000     0.00000     0

 34 36  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
    1.1542   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.0792    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
    3.8625   -5.7625    0.0000 N   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
    1.8667   -3.1042    0.0000 C   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
    9.4542   -4.7000    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
    8.9042   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -4.3625    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
    8.0917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.7417    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
    5.4167   -3.8625    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
    9.7375   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -2.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9667   -6.2667    0.0000 C   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
    3.2417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.7250    0.0000 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 18  1  0     0  0
 16  5  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 21  1  0     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22 20  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26  9  2  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 17  1  0     0  0
 30 12  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 24 10  1  0     0  0
 11 21  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00076>
6.45967052520913

$$$$

          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 TTDC00076>
8.76955107862173

$$$$

          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 TTDC00076>
7.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
8.61978875828839

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.23582386760967

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  4  5  1  6     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 10  2  0     0  0
 13 24  1  0     0  0
 14  6  1  0     0  0
 15  1  2  0     0  0
  6 16  1  1     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 31  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22  2  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 10  1  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 12  1  0     0  0
 34 29  1  0     0  0
 35 29  1  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
  7 12  1  0     0  0
 33 37  2  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.25963731050576

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

          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 TTDC00076>
8.95860731484177

$$$$

          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 TTDC00076>
7.56863623584101

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

  SciTegic02131210002D

 27 29  0  0  0  0            999 V2000
   -2.9176    3.3546    0.0000 O   0  0
   -2.5015    2.6388    0.0000 S   0  0
   -2.0895    3.3571    0.0000 O   0  0
   -6.0586   -0.2538    0.0000 C   0  0
   -6.0575   -1.0803    0.0000 C   0  0
   -5.3403   -1.4928    0.0000 C   0  0
   -4.6246   -1.0798    0.0000 C   0  0
   -4.6274   -0.2502    0.0000 C   0  0
   -5.3421    0.1584    0.0000 C   0  0
   -5.3446    0.9825    0.0000 O   0  0
   -4.6320    1.3968    0.0000 C   0  0
   -3.9193    0.9844    0.0000 C   0  0
   -3.2073    1.3979    0.0000 C   0  0
   -3.2093    2.2229    0.0000 C   0  0
   -3.9293    2.6326    0.0000 C   0  0
   -4.6383    2.2168    0.0000 C   0  0
   -1.7820    2.2291    0.0000 N   0  0
   -1.0707    2.6453    0.0000 C   0  0  1  0  0  0
   -1.1353    3.4622    0.0000 C   0  0
   -0.5343    4.0290    0.0000 C   0  0
   -0.3844    2.1840    0.0000 C   0  0
    0.2807    3.9159    0.0000 C   0  0
    0.4025    2.4338    0.0000 N   0  0
    0.6954    3.2051    0.0000 C   0  0
   -0.5012    1.3682    0.0000 O   0  0
    0.9687    1.8351    0.0000 O   0  0
   -5.3405   -2.3169    0.0000 Cl  0  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  1
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
  2  1  2  0
  6 27  1  0
M  END

><pIC50 value against TTDC00104>
5.79615153625377

><pIC50 value against TTDC00076>
5.95194682688439

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.2305  -17.7195    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4055  -17.7150    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9913  -18.4232    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3975  -19.1406    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2226  -19.1452    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6413  -18.4324    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5195  -16.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2340  -16.8945    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5195  -15.6570    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8051  -16.8945    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0906  -16.4820    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9486  -16.4820    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6630  -16.8945    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3775  -16.4820    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0860  -16.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7947  -17.1938    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9607  -15.7701    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6630  -17.7195    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9447  -18.9525    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6597  -19.3658    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3766  -18.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3734  -18.1260    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6612  -20.1894    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3619  -20.6249    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3310  -21.4488    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0309  -21.8842    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7594  -21.4950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7837  -20.6662    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0831  -20.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9486  -18.1320    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1663  -18.4175    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6304  -19.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4607  -21.9296    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 17  2  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
  3 31  1  1     0  0
 14 16  2  0     0  0
  5 32  1  1     0  0
  1  6  1  0     0  0
 27 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00076>
9.33724216831843

$$$$

          11280714572D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    3.3292   -2.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542   -2.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7417   -2.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5375   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5917   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.6750    0.0000 C   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
    8.5667   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9125   -7.0167    0.0000 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  6  3  0     0  0
  9  2  2  0     0  0
 10  4  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  8  1  0     0  0
  4 16  1  1     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 16  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
  7 13  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00076>
6.67778070526608

$$$$

          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 TTDC00076>
7.34678748622466

$$$$

  SciTegic12011113542D

 35 39  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -0.5580    2.3307    0.0000 C   0  0
   -1.0804    1.6921    0.0000 C   0  0
   -1.7189    2.2145    0.0000 C   0  0
   -1.1966    2.8531    0.0000 C   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 22  1  0
 17 19  1  0
 13 17  1  0
  4 10  1  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
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 29 30  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   11.5818  -11.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2963  -11.5778    0.0000 C   0  0  2  0  0  0           0  0  0
   11.5818  -10.3402    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8674  -11.5778    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1528  -11.1652    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0108  -11.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7252  -11.5778    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4398  -11.1652    0.0000 S   0  0  3  0  0  0           0  0  0
   15.1482  -10.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8570  -11.8770    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0230  -10.4532    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7252  -12.4028    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0073  -12.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0070  -13.6357    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7220  -14.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4389  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4357  -12.8092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7234  -14.8725    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4241  -15.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3933  -16.1320    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0931  -16.5674    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8216  -16.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8460  -15.3493    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1454  -14.9176    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2963  -12.4028    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5818  -12.8153    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5818  -13.6403    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8674  -12.4028    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5229  -16.6129    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
  1  4  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
9.2839966563652

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.2292   -2.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0125   -3.3417    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
    2.7917   -2.5417    0.0000 N   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
    3.6375   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0500   -2.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9667   -3.3917    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5792   -3.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 22  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15 23  1  0     0  0
 16 34  1  0     0  0
 17  5  1  0     0  0
 18  5  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22 29  1  0     0  0
 23 27  2  0     0  0
 24 15  1  0     0  0
 25  6  1  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 24  2  0     0  0
 29 30  2  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32  7  1  0     0  0
 33  7  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
 26 23  1  0     0  0
 35 16  1  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   17.6958    2.0208    0.0000 S   0  0
   18.1027    2.7385    0.0000 O   0  0
   17.2778    2.7321    0.0000 O   0  0
   16.9870    1.6042    0.0000 C   0  0
   16.2750    1.1875    0.0000 C   0  0
   16.2750    0.3625    0.0000 C   0  0
   16.9870   -0.0458    0.0000 O   0  0
   17.6990    0.3625    0.0000 C   0  0
   17.6990    1.1875    0.0000 C   0  0
   16.2667    2.0167    0.0000 C   0  0
   18.4135    1.6139    0.0000 C   0  0
   18.4162    0.7906    0.0000 C   0  0
   19.1330    0.3838    0.0000 C   0  0
   19.8452    0.8019    0.0000 C   0  0
   19.8361    1.6311    0.0000 C   0  0
   19.1187    2.0342    0.0000 C   0  0
   16.2637    2.8417    0.0000 O   0  0
   15.5537    1.6016    0.0000 N   0  0
   14.8377    2.0116    0.0000 O   0  0
   20.5634    0.3960    0.0000 O   0  0
   21.2741    0.8150    0.0000 C   0  0
   21.9923    0.4090    0.0000 C   0  0
   22.7030    0.8281    0.0000 C   0  0
   23.4212    0.4221    0.0000 C   0  0
   24.1319    0.8412    0.0000 C   0  0
   24.8501    0.4352    0.0000 C   0  0
   24.1243    1.6661    0.0000 O   0  0
   24.8548   -0.3886    0.0000 C   0  0
   25.5721   -0.7944    0.0000 C   0  0
   26.2838   -0.3753    0.0000 C   0  0
   26.2735    0.4539    0.0000 C   0  0
   25.5556    0.8560    0.0000 C   0  0
   27.0026   -0.7803    0.0000 N   0  0
   27.0112   -1.6053    0.0000 C   0  0
   27.7127   -0.3604    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
5.95860731484178

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.2839966563652

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          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 TTDC00076>
8

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    5.8167   -8.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5292   -8.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2500   -8.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -7.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -9.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9625   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6750   -9.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542  -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 10  1  0     0  0
 16  7  1  0     0  0
 17 22  2  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 17 21  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.27572413039921

><pIC50 value against TTDC00076>
5.00436480540245

$$$$

          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 TTDC00076>
6.95467702121334

$$$$

          11280715232D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    6.1792   -2.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9542   -2.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7375   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.4875    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  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.04575749056067

><pIC50 value against TTDC00076>
5

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.09691001300806

><pIC50 value against TTDC00076>
6.39794000867204

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.7542    0.4458    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.9583    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4583    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3417    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167    0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0708   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3 14  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 15  1  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15  8  1  0     0  0
 16 11  2  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25  4  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  7  1  0     0  0
 29 12  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 33  1  0     0  0
 33 28  2  0     0  0
 22 21  1  0     0  0
 31 30  1  0     0  0
  4  2  2  0     0  0
 25 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.80520824227808

><pIC50 value against TTDC00076>
5.82073553566097

$$$$

          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 TTDC00076>
7.42021640338319

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.1058    0.2386    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1058   -0.5918    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3906   -1.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6710   -0.5918    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6710    0.2386    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3906    0.6560    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3918    1.4817    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9554    0.6507    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2407    0.2372    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5321   -0.1743    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8266    0.9515    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6493   -0.4805    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5369   -0.9947    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1709   -1.4061    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1734    0.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8218    0.6497    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5971   -1.4118    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3126   -0.9997    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0232   -1.4149    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7383   -1.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7397   -0.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0200    0.2367    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3079   -0.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9546    1.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2390    1.8886    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5257    1.4730    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1893    1.8845    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1906    2.7112    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5291    3.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2412    2.7107    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  2  0     0  0
 29 30  2  0     0  0
 14 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
M  END

><pIC50 value against TTDC00104>
7.64975198166584

><pIC50 value against TTDC00076>
7.47625353318844

$$$$

  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
    5.9387    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9387    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042   -1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229   -2.3667    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDC00076>
7.74472749489669

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    5.3563  -10.3719    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3550  -11.1995    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0680  -11.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7873  -11.1990    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7842  -10.3679    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0660   -9.9592    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0621   -9.1342    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7746   -8.7183    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3457   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6333   -9.1408    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4845   -8.3003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1918   -9.4301    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3585   -8.0060    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9168   -8.7317    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2043   -9.1475    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9130   -7.9067    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4880   -8.7383    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6371   -9.9658    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667  -12.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7803  -12.8511    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4955  -12.4398    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2075  -12.8575    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9221  -12.4469    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9239  -11.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2050  -11.2074    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4933  -11.6205    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6384  -11.2088    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 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
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.04914854111145

><pIC50 value against TTDC00076>
6.00700490156866

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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
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   -3.0083    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -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
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   -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 TTDC00076>
9.69897000433602

$$$$

          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 TTDC00076>
7.52287874528034

$$$$

  SciTegic10191216022D

 27 28  0  0  0  0            999 V2000
    2.8951   -8.2409    0.0000 C   0  0
    2.8938   -9.0685    0.0000 C   0  0
    3.6068   -9.4815    0.0000 C   0  0
    4.3261   -9.0680    0.0000 C   0  0
    4.3231   -8.2369    0.0000 C   0  0
    3.6049   -7.8281    0.0000 C   0  0
    3.6054  -10.3065    0.0000 O   0  0
    4.3192  -10.7201    0.0000 C   0  0
    4.3136  -11.5424    0.0000 C   0  0
    5.0265  -11.9561    0.0000 C   0  0
    5.7427  -11.5446    0.0000 C   0  0
    5.7414  -10.7153    0.0000 C   0  0
    5.0278  -10.3055    0.0000 C   0  0
    3.6010   -7.0031    0.0000 N   0  0
    4.3135   -6.5872    0.0000 S   0  0
    2.8846   -6.5939    0.0000 C   0  0
    5.0234   -6.1692    0.0000 C   0  0
    4.7307   -7.2990    0.0000 O   0  0
    3.8974   -5.8750    0.0000 O   0  0
    6.4570  -11.9574    0.0000 C   0  0
    2.1721   -7.0097    0.0000 C   0  0
    1.4529   -7.4160    0.0000 C   0  0
    2.5828   -7.7252    0.0000 O   0  0
    1.7620   -6.2938    0.0000 C   0  0
    0.7424   -6.9966    0.0000 N   0  0
    1.4451   -8.2409    0.0000 O   0  0
    0.0241   -7.4024    0.0000 O   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 15 17  1  0
 15 18  2  0
  8  9  2  0
 15 19  2  0
  4  5  1  0
 11 20  1  0
  9 10  1  0
 16 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 21 24  1  0
 11 12  1  0
 22 25  1  0
  6  1  1  0
 22 26  2  0
 12 13  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
8.25963731050576

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    2.0042   -3.7875    0.0000 P   0  0  3  0  0  0           0  0  0
    0.7042   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -4.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3625   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3500   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -6.5125    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 36  2  0     0  0
 48 46  1  0     0  0
 49 44  2  0     0  0
 50 42  2  0     0  0
 50 43  1  0     0  0
 48 45  2  0     0  0
  7 16  1  0     0  0
 49 47  1  0     0  0
 32 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
8

$$$$

          11280715142D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   -1.0500   -1.6417    0.0000 P   0  0  3  0  0  0           0  0  0
   -0.3583   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7500   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.3375    0.0000 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  3  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 11 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
6.30102999566398

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00076>
5.60205999132796

$$$$

          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
   10.2542   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3792   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1375    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7375   -6.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7333    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708    3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.4208   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8250   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0500    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1458    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9792   -5.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1167   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9167   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.1375    5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.8500  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667  -11.2542    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  6  1  0     0  0
  5  3  1  0     0  0
  6 33  1  6     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12 44  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
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 59  1  0     0  0
 23 49  1  0     0  0
 24  7  2  0     0  0
 25  8  2  0     0  0
 26 43  2  0     0  0
 27 41  1  0     0  0
 28 11  2  0     0  0
 29 12  2  0     0  0
 30  7  1  0     0  0
 31  8  1  0     0  0
  5 32  1  1     0  0
 33 51  1  0     0  0
 34 22  2  0     0  0
 35 23  2  0     0  0
 36 10  1  0     0  0
 37  9  2  0     0  0
 38 10  2  0     0  0
 39  9  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
 42 37  1  0     0  0
 43 38  1  0     0  0
 44 61  1  0     0  0
 45 11  1  0     0  0
 46 26  1  0     0  0
 47 27  1  0     0  0
 48 22  1  0     0  0
 49 50  1  0     0  0
 50 32  1  0     0  0
 51 48  1  0     0  0
 52 30  1  0     0  0
 53 31  1  0     0  0
 54 14  1  0     0  0
 55 13  1  0     0  0
 56 19  1  0     0  0
 57 58  1  0     0  0
 58 56  2  0     0  0
 59 68  1  0     0  0
 60 23  1  0     0  0
 61 67  1  0     0  0
 62 45  1  0     0  0
 63 47  2  0     0  0
 64 46  1  0     0  0
 65 47  1  0     0  0
 66 46  2  0     0  0
 67 60  1  0     0  0
 68 62  1  0     0  0
 69 55  1  0     0  0
 70 55  1  0     0  0
 71 54  1  0     0  0
 72 54  1  0     0  0
 73 64  2  0     0  0
 74 66  1  0     0  0
 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 TTDC00076>
8.08092190762393

$$$$

          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 TTDC00076>
8.55284196865778

$$$$

          11280715352D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.0292    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  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
 25 22  1  0     0  0
  8 15  1  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00076>
7.39794000867204

$$$$

          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 TTDC00076>
8.30102999566398

$$$$

  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 TTDC00076>
6.53760200210104

$$$$

  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 TTDC00076>
7.20760831050175

$$$$

  SciTegic06141115222D

 34 37  0  0  0  0            999 V2000
    2.9792   -2.9902    0.0000 C   0  0
    3.7022   -3.4033    0.0000 C   0  0
    3.7006   -4.2292    0.0000 C   0  0
    2.9821   -4.6518    0.0000 C   0  0
    2.2603   -4.2345    0.0000 C   0  0
    2.2655   -3.4053    0.0000 C   0  0
    4.4133   -2.9857    0.0000 S   0  3
    4.4138   -2.1537    0.0000 O   0  5
    5.1333   -3.3989    0.0000 C   0  0
    5.8443   -2.9813    0.0000 C   0  0
    6.5643   -3.3947    0.0000 O   0  0
    5.8455   -2.1530    0.0000 O   0  0
    5.1320   -4.2273    0.0000 C   0  0
    4.4146   -4.6463    0.0000 C   0  0
    5.0778   -5.9892    0.0000 C   0  0
    5.8805   -5.7636    0.0000 O   0  0
    4.7956   -6.7677    0.0000 C   0  0
    3.9663   -6.7292    0.0000 C   0  0
    3.7447   -5.9347    0.0000 C   0  0
    2.9605   -5.6395    0.0000 O   0  0
    3.5275   -7.4309    0.0000 C   0  0
    3.9052   -8.1589    0.0000 C   0  0
    4.7436   -8.1997    0.0000 C   0  0
    5.1820   -7.4970    0.0000 C   0  0
    4.4144   -5.4791    0.0000 N   0  0
    1.5320   -4.6520    0.0000 C   0  0
    0.8049   -5.0627    0.0000 C   0  0
    0.0774   -5.4745    0.0000 C   0  0
    0.0656   -6.3022    0.0000 C   0  0
   -0.6533   -6.7081    0.0000 C   0  0
   -1.3695   -6.2897    0.0000 C   0  0
   -1.3571   -5.4603    0.0000 C   0  0
   -0.6371   -5.0519    0.0000 C   0  0
   -2.0989   -6.6955    0.0000 C   0  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 24  2  0
 15 25  1  0
 19 25  1  0
 14 25  1  0
  5 26  1  0
  1  2  2  0
 26 27  3  0
  2  3  1  0
 27 28  1  0
  3  4  2  0
 28 29  2  0
  4  5  1  0
 29 30  1  0
  5  6  2  0
 30 31  2  0
  6  1  1  0
 31 32  1  0
  2  7  1  0
 32 33  2  0
 33 28  1  0
  7  8  1  0
 31 34  1  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

  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 TTDC00076>
8.16749108729376

$$$$

          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 TTDC00076>
8.88605664769316

$$$$

  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
    3.7266   -1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00076>
9

$$$$

          11280715522D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -2.2506  -12.8785    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7851  -13.5638    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9701  -12.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208  -11.5990    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2988  -12.0704    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0793  -11.7927    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5108  -10.7801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7440  -10.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0899  -10.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1996  -11.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0843  -12.8455    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1301  -13.8331    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6314  -14.4836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3171  -15.2517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5047  -15.3608    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0055  -14.7131    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3194  -13.9519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8311  -14.8226    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1520  -15.6025    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9616  -15.7095    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4587  -15.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1454  -14.3104    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3357  -14.1993    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2895  -15.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4537  -14.3755    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.5657  -15.1962    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3456  -13.5544    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2774  -14.2648    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7842  -14.9223    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4642  -15.6881    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6048  -14.8104    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5898  -13.5012    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  4  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  3 10  2  0     0  0
  1 11  1  0     0  0
  5 11  1  0     0  0
 12 13  2  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 12  1  0     0  0
 16 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  1  0     0  0
 13 25  1  0     0  0
 25 26  2  0     0  0
 25 27  2  0     0  0
 25 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 29 31  2  0     0  0
 28 32  1  0     0  0
 11 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25492520841794

><pIC50 value against TTDC00076>
5.97922451180644

$$$$

          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 TTDC00076>
9

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
5.63827216398241

$$$$

          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 TTDC00076>
7.95860731484177

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -1.7390   -5.6097    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3523   -6.1664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1732   -6.9681    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3847   -7.2241    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7734   -6.6637    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9567   -5.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1327   -5.9136    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.7430   -6.4697    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5233   -6.2169    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1337   -6.7730    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7026   -5.4126    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5638   -7.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7771   -7.5266    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1325   -8.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9605   -8.9267    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6911   -9.6687    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8941   -9.4531    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8495   -8.6338    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1515   -8.1787    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3171  -10.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5274  -10.8285    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3329  -11.0483    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9098  -10.4600    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5978   -8.3353    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0236   -6.9127    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6321   -6.3523    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4216   -6.5992    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4510   -5.5452    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5979   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3866   -7.6511    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9960   -7.0904    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8114   -6.2798    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0230   -6.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7859   -7.3361    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9680   -8.1430    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  1  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 26 28  2  0     0  0
  4  5  1  0     0  0
 27 29  2  0     0  0
  5  6  2  0     0  0
 29 30  1  0     0  0
  6  1  1  0     0  0
 30 31  2  0     0  0
  2  7  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  8  9  1  0     0  0
 31 34  1  0     0  0
  9 10  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00076>
6.99567862621736

$$$$

  CDK    9/16/09,10:8

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

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00076>
6.23882418684427

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    8.0809   -8.3102    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0809   -9.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7955   -9.5522    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5145   -9.1397    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5145   -8.3102    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7955   -7.8930    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7943   -7.0680    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2294   -7.8983    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9436   -8.3116    0.0000 S   0  0  3  0  0  0           0  0  0
   11.6516   -8.7227    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3573   -7.5977    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5354   -9.0285    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6468   -9.5423    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3540   -9.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0650   -9.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0643   -8.7228    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3565   -8.3155    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3654   -7.8993    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7790   -9.9590    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4940   -9.5474    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2040   -9.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9185   -9.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9199   -8.7252    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2008   -8.3120    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4892   -8.7254    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2303   -7.0732    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9453   -6.6615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9460   -5.8364    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6657   -5.4246    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6686   -4.6031    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9563   -4.1861    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2396   -4.5966    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2351   -5.4243    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6343   -8.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9602   -3.3610    0.0000 C   0  0  0  0  0  0           0  0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  5  8  1  0     0  0
 23 34  1  0     0  0
 16 17  2  0     0  0
 31 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

  SciTegic01161211262D

 33 36  0  0  0  0            999 V2000
   13.1700   -6.8433    0.0000 N   0  0
   14.6000   -6.8417    0.0000 C   0  0
   13.8833   -7.2500    0.0000 C   0  0
   13.8787   -8.0703    0.0000 C   0  0
   14.5889   -8.4884    0.0000 O   0  0
   15.3056   -8.0801    0.0000 C   0  0
   15.3120   -7.2536    0.0000 C   0  0
   16.0319   -6.8416    0.0000 C   0  0
   16.0307   -7.6690    0.0000 C   0  0
   16.7456   -8.0819    0.0000 C   0  0
   17.4620   -7.6685    0.0000 C   0  0
   17.4591   -6.8380    0.0000 C   0  0
   16.7438   -6.4289    0.0000 C   0  0
   18.1748   -8.0837    0.0000 N   0  0
   18.1741   -8.9096    0.0000 C   0  0
   18.8851   -9.3209    0.0000 C   0  0
   19.6014   -8.9108    0.0000 N   0  0
   19.6021   -8.0848    0.0000 C   0  0
   18.8865   -7.6690    0.0000 C   0  0
   20.3111   -9.3208    0.0000 C   0  0
   20.3079  -10.1469    0.0000 C   0  0
   21.0206  -10.5609    0.0000 C   0  0
   21.7370  -10.1499    0.0000 C   0  0
   21.7362   -9.3207    0.0000 C   0  0
   21.0229   -8.9104    0.0000 C   0  0
   15.3173   -6.4293    0.0000 S   0  0
   13.8884   -6.4296    0.0000 C   0  0
   13.8882   -5.6046    0.0000 O   0  0
   12.4594   -6.4300    0.0000 O   0  0
   14.7292   -5.8417    0.0000 O   0  0
   15.9000   -5.8417    0.0000 O   0  0
   22.4501   -8.9072    0.0000 O   0  0
   23.1651   -9.3188    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 14  1  0
  3  4  1  0
 10 11  2  0
 20 21  2  0
  4  5  1  0
 21 22  1  0
 11 12  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 12 13  2  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
 13  8  1  0
  8 26  1  0
 26  2  1  0
 14 15  1  0
  2 27  1  0
 27  1  1  0
  6  7  1  0
 27 28  2  0
  1 29  1  0
  2  3  1  0
 26 30  2  0
  8  9  2  0
 26 31  2  0
  2  7  1  0
 24 32  1  0
  9 10  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
7.31425826139774

><pIC50 value against TTDC00076>
6.78781239559604

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   12.0172    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7317    0.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   12.0172    1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3027    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5883    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4463    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1607    0.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8752    1.1000    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5837    1.5217    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2924    0.3883    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4584    1.8121    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1607   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4427   -0.5462    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4424   -1.3704    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1574   -1.7838    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8743   -1.3669    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8711   -0.5440    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1589   -2.6073    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8596   -3.0428    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8287   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5286   -4.3021    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2570   -3.9130    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2813   -3.0840    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5807   -2.6524    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7317   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9584   -4.3476    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0172   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0172   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3007   -1.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3003   -2.6104    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0153   -3.0236    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7322   -2.6067    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7290   -1.7838    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDC00076>
8.14874165128093

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  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
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21  3  1  0     0  0
 22 26  1  0     0  0
 23 15  2  0     0  0
 24  2  1  0     0  0
 25 11  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 38  2  0     0  0
 44 39  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 47 36  2  0     0  0
 48 37  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 16 10  1  0     0  0
 42 33  2  0     0  0
 44 50  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11280714592D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    1.5042   -2.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7917   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2750   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0750    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3500   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250    2.6500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3500    1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  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 23  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 20  1  0     0  0
 17  9  2  0     0  0
 18  6  1  0     0  0
 19 26  1  0     0  0
 20 27  2  0     0  0
 21 30  1  0     0  0
 22 13  1  0     0  0
 23 38  1  0     0  0
 24 29  1  0     0  0
 25 24  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 14  1  0     0  0
 29 10  2  0     0  0
 30 25  1  0     0  0
  4 31  1  1     0  0
 32 18  1  0     0  0
 33 20  1  0     0  0
 34 19  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 22  1  0     0  0
 38 42  1  0     0  0
 39 34  1  0     0  0
 40 33  1  0     0  0
 41 31  1  0     0  0
 42 41  1  0     0  0
 28 11  1  0     0  0
 12 24  2  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00076>
6.92811799269387

$$$$

          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 TTDC00076>
8.55284196865778

$$$$

  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 TTDC00076>
9.60205999132796

$$$$

          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 TTDC00076>
5.75448733218585

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00076>
9.23657200643706

$$$$

          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 TTDC00076>
6.51004152057517

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    4.1292    1.5584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8436    1.1459    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1292    2.3834    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4147    1.1459    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5581    1.5584    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2726    1.1459    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9871    1.5584    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6955    1.9800    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4044    0.8466    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5703    2.2703    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2726    0.3209    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5544   -0.9121    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2694   -1.3254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9863   -0.9085    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9831   -0.0856    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2707   -2.1490    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9714   -2.5845    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9406   -3.4084    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6404   -3.8438    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3690   -3.4546    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3933   -2.6258    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6927   -2.1940    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8436    0.3209    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0702   -3.8892    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5581   -0.0916    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7001    1.5584    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1251   -0.0871    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1192   -0.9120    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4136    0.3306    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4016   -1.3194    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8305   -1.3298    0.0000 C   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
  7  9  2  0     0  0
 17 18  2  0     0  0
  2  5  1  0     0  0
 18 19  1  0     0  0
  7 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  6 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 11 25  2  0     0  0
  2 23  1  6     0  0
  5  6  1  0     0  0
 20 24  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
  4 26  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
  1  4  1  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00076>
8.26760624017703

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
5.92081875395237

$$$$

  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 TTDC00076>
9.56863623584101

$$$$

          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 TTDC00076>
7.85387196432176

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -2.3759    0.0000 C   0  0
    2.1395   -2.6581    0.0000 N   0  0
    1.5075   -2.1278    0.0000 C   0  0
    1.6508   -1.3153    0.0000 C   0  0
    2.4260   -1.0332    0.0000 C   0  0
    3.0580   -1.5635    0.0000 N   0  0
    3.5467   -2.9062    0.0000 O   0  0
    0.7323   -2.4100    0.0000 O   0  0
    2.5693   -0.2207    0.0000 O   0  0
    1.4645   -0.2591    0.0000 N   0  0
    0.6704   -0.0357    0.0000 C   0  0
    0.3409    0.7296    0.0000 C   0  0
    0.7534    1.4441    0.0000 N   0  0
    1.5569    1.5923    0.0000 C   0  0
    2.1755    1.0465    0.0000 C   0  0
    2.1344    0.2225    0.0000 C   0  0
    0.2629    2.1189    0.0000 C   0  0
    0.6022    2.8709    0.0000 O   0  0
   -1.8623    2.3208    0.0000 O   0  0
   -1.1070    2.6526    0.0000 C   0  0
   -0.5598    2.0378    0.0000 C   0  0
   -0.9723    1.3233    0.0000 C   0  0
   -1.7802    1.4999    0.0000 C   0  0
   -2.3960    0.9510    0.0000 C   0  0
   -0.9314    3.4587    0.0000 C   0  0
    0.5783   -1.3153    0.0000 C   0  0
    0.1658   -2.0298    0.0000 C   0  0
   -0.6592   -2.0298    0.0000 C   0  0
   -1.0717   -1.3153    0.0000 C   0  0
   -0.6592   -0.6008    0.0000 C   0  0
    0.1658   -0.6008    0.0000 C   0  0
   -1.8967   -1.3153    0.0000 O   0  0
   -2.3092   -2.0298    0.0000 C   0  0
   -1.8967   -2.7443    0.0000 C   0  0
   -2.3092   -3.4587    0.0000 C   0  0
   -3.1342   -3.4587    0.0000 C   0  0
   -3.5467   -2.7443    0.0000 C   0  0
   -3.1342   -2.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 17 21  1  0
 23 24  1  0
 20 25  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          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 TTDC00076>
8.30102999566398

$$$$

          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 TTDC00076>
7.93181413825384

$$$$

  Mrv0541 04051115152D          

 23 24  0  0  0  0            999 V2000
    0.4543   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -3.4841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.1841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    0.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.0534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    3.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  8  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00076>
5.69897000433602

$$$$

  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 TTDC00076>
9.39794000867204

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00076>
9.06048074738138

$$$$

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.9917   -2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4875   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.3917    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.4167   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9667    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  4  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 21  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  8  1  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23 30  2  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 21 25  1  0     0  0
 16  8  1  0     0  0
  6  5  1  0     0  0
 29 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00076>
9

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    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
    3.9417   -4.2500    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
    0.1625   -3.0417    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
    0.8792   -3.4542    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
    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
    4.4500    0.2583    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
    3.7292    0.6708    0.0000 O   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
    5.1417   -5.0375    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
    5.1625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.2583    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
    4.6875   -5.7292    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
    5.8792    0.2583    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  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 10  2  0     0  0
 16  9  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 15  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 10  1  0     0  0
 29 15  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
  2 35  1  1     0  0
  5  8  1  0     0  0
 27 32  2  0     0  0
 18 12  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.34678748622466

><pIC50 value against TTDC00076>
6.45967052520913

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    3.7042   -2.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9042   -2.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9042   -3.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1167   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -2.7292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0667   -2.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -4.6500    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 11  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11 19  1  0     0  0
 12 10  2  0     0  0
 13 20  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 27  2  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22  6  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 21  2  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 23 20  2  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.30980391997149

$$$$

          11280715122D 1   1.00000     0.00000     0

 49 53  0     0  0            999 V2000
    4.7917   -2.6875    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8917    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 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21  6  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  1  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 31  2  0     0  0
 40 39  1  0     0  0
 41 34  1  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 37  1  0     0  0
 45 38  2  0     0  0
 46 33  2  0     0  0
 47 45  1  0     0  0
 48 41  2  0     0  0
 49 43  1  0     0  0
 48 46  1  0     0  0
 47 44  2  0     0  0
 16  8  1  0     0  0
 49 42  2  0     0  0
 40 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56066730616974

><pIC50 value against TTDC00076>
6.95860731484177

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.0542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   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 TTDC00076>
8.13667713987954

$$$$

          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
    2.7917   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6250   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0875   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -3.3917    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5792   -3.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0500   -2.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -3.5375    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  1  1  0     0  0
  7 15  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 26  1  0     0  0
 16 14  2  0     0  0
 17 36  1  0     0  0
 18 27  1  0     0  0
 19  8  1  0     0  0
 20  8  2  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 33  1  0     0  0
 27 31  2  0     0  0
 28 18  1  0     0  0
 29  9  1  0     0  0
 30 19  2  0     0  0
 31 20  1  0     0  0
 32 28  2  0     0  0
 33 34  2  0     0  0
 34 28  1  0     0  0
 35 32  1  0     0  0
 36 22  1  0     0  0
 37 21  1  0     0  0
 37 17  1  0     0  0
 30 27  1  0     0  0
 35 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00076>
9.06550154875643

$$$$

          11280714462D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.3167   -4.9667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3208   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.2292    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3083   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.9667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1792   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0583   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6583   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3083   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  2  1  0     0  0
  4  2  2  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  7  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 22  1  0     0  0
 14  6  1  0     0  0
 15 25  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18 15  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26  9  1  0     0  0
 27 29  2  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 13 21  2  0     0  0
  6  8  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
   -0.3437   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9510    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4813   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0853   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    1.1115    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  7  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
  5  6  2  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  6  0  0  0
 11 10  1  0  0  0  0
 18 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  0  0  0  0
 18 23  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
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.87614835903291

><pIC50 value against TTDC00076>
7.68613277963085

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.6381  -26.6454    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6381  -27.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9228  -27.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2032  -27.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2032  -26.6454    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9228  -26.2279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9241  -25.4021    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4876  -26.2333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7728  -26.6469    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0642  -27.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3587  -25.9324    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1814  -27.3645    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0690  -27.8788    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6388  -28.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3504  -27.8821    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3498  -27.0585    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6414  -26.6508    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3542  -26.2343    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0651  -28.2959    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7807  -27.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4913  -28.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2065  -27.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2079  -27.0608    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4881  -26.6473    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7760  -27.0611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4867  -25.4075    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7712  -24.9953    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18708664335714

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

  Mrv0541 04051115152D          

 28 30  0  0  0  0            999 V2000
   -1.5976   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    2.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    3.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -3.8550    0.0000 Cl  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
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.65757731917779

><pIC50 value against TTDC00076>
9.25963731050576

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.0042   -2.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -3.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2875   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.2417    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3042   -4.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.0042    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  4  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 23  1  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24 18  1  0     0  0
 25 29  1  0     0  0
 26 36  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 24  1  0     0  0
 34 24  2  0     0  0
 35 33  2  0     0  0
 36 34  1  0     0  0
 28 23  2  0     0  0
  8 17  1  0     0  0
  6  5  1  0     0  0
 25 30  2  0     0  0
 35 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          11280715312D 1   1.00000     0.00000     0

 30 32  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
    8.0042   -0.6000    0.0000 N   0  3  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
    8.6167   -1.1417    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
    8.4542   -1.9500    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
    8.1667    0.2083    0.0000 O   0  5  0  0  0  0           0  0  0
    3.2500   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.8542    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
    7.6667   -2.2042    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
    5.3167   -2.9667    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
    6.2667   -1.9042    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
    6.1000   -2.7125    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
    9.4042   -0.8917    0.0000 C   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
   10.0167   -1.4417    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
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 21  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
  4 24  1  1     0  0
 25 16  1  0     0  0
  5 26  1  1     0  0
 27  8  2  0     0  0
 28 10  2  0     0  0
 29 30  2  0     0  0
 30 28  1  0     0  0
  4  9  1  0     0  0
 21 22  1  0     0  0
 29 27  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
7.18045606445813

$$$$

  SciTegic11081110012D

 28 30  0  0  0  0            999 V2000
   11.5017  -15.1596    0.0000 S   0  0
   11.4962  -15.9849    0.0000 O   0  0
   12.2136  -15.5769    0.0000 O   0  0
   12.7401  -14.4530    0.0000 C   0  0
   12.3247  -15.1648    0.0000 C   0  0
   12.7291  -15.8801    0.0000 C   0  0
   13.5547  -15.8897    0.0000 O   0  0
   13.9742  -15.1780    0.0000 C   0  0
   13.5640  -14.4565    0.0000 C   0  0
    9.4406  -14.4339    0.0000 C   0  0
    9.0280  -15.1467    0.0000 C   0  0
    9.4346  -15.8600    0.0000 C   0  0
   10.2596  -15.8669    0.0000 C   0  0
   10.6764  -15.1542    0.0000 N   0  0
   10.2640  -14.4345    0.0000 C   0  0
   11.9148  -14.4475    0.0000 C   0  0
   13.1615  -13.7410    0.0000 N   0  0
   13.9868  -13.7465    0.0000 O   0  0
   12.7495  -13.0237    0.0000 C   0  0
   13.1709  -12.3116    0.0000 O   0  0
    8.2027  -15.1421    0.0000 C   0  0
    7.7899  -14.4250    0.0000 C   0  0
    6.9646  -14.4204    0.0000 C   0  0
    6.5599  -13.7061    0.0000 C   0  0
    5.7434  -13.7012    0.0000 C   0  0
    5.3147  -14.4141    0.0000 C   0  0
    5.7311  -15.1335    0.0000 C   0  0
    6.5542  -15.1349    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00076>
6.17392519729917

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    3.3042   -2.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5042   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -3.6625    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1292   -2.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0500   -3.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.8542    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  1  1  0     0  0
  6  3  1  0     0  0
  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 TTDC00076>
9.58502665202918

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

  CDK    9/16/09,9:54

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.8976  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686  -25.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -24.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121  -24.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266  -26.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412  -25.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557  -25.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556  -26.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051  -27.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634  -27.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479  -28.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401  -27.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277  -28.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217  -29.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344  -29.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439  -29.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847  -25.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702  -24.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128  -26.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992  -25.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605  -25.5858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776  -25.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519  -26.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709  -24.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851  -25.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016  -25.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114  -26.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985  -27.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848  -26.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253  -27.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359  -26.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540  -27.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626  -28.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473  -28.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321  -28.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808  -28.4133    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8976  -23.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976  -23.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -22.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831  -21.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686  -21.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686  -20.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351  -26.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473  -27.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687  -27.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777  -26.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592  -26.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391  -26.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 26  1  0  0  0  0 
  2  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  2  0  0  0  0 
 14 17  1  0  0  0  0 
 26 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 30  2  0  0  0  0 
 16 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 24 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  2  8  2  0  0  0  0 
 33 34  2  0  0  0  0 
 34 27  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  2  0  0  0  0 
  7  9  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
 38 41  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8 42  1  0  0  0  0 
  1  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 20 21  2  0  0  0  0 
 43 44  1  0  0  0  0 
 21 16  1  0  0  0  0 
 44 45  1  0  0  0  0 
 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
  3  6  2  0  0  0  0 
 24 48  1  0  0  0  0 
 12 23  2  0  0  0  0 
 48 49  2  0  0  0  0 
 11 12  1  0  0  0  0 
 49 50  1  0  0  0  0 
  1  2  1  0  0  0  0 
 50 51  2  0  0  0  0 
 22 25  1  0  0  0  0 
 51 52  1  0  0  0  0 
 11 13  1  6  0  0  0 
 52 53  2  0  0  0  0 
 53 48  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89517159634634

><pIC50 value against TTDC00076>
6.13548891894161

$$$$

  CDK    9/16/09,9:57

 20 22  0  0  0  0  0  0  0  0999 V2000
   -5.5264  -19.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276  -19.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128  -20.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963  -19.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992  -19.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146  -18.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863  -18.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703  -19.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705  -19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553  -20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414  -19.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472  -19.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630  -18.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249  -20.2669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875  -20.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867  -21.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207  -22.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043  -22.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138  -19.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342  -20.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 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 
M  END

><pIC50 value against TTDC00104>
7.85698519974591

><pIC50 value against TTDC00076>
6.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00076>
8.3767507096021

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    2.1917   -5.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4917   -6.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -5.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2250   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8125   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -6.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -7.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  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 17  1  0     0  0
 15  6  1  0     0  0
 16 22  1  0     0  0
 17 23  2  0     0  0
 18 26  1  0     0  0
  4 19  1  1     0  0
 20 25  1  0     0  0
 21 20  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25  9  2  0     0  0
 26 21  1  0     0  0
 27 15  1  0     0  0
 28 17  1  0     0  0
 29 16  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
 24 10  1  0     0  0
 11 20  2  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.1890957193313

><pIC50 value against TTDC00076>
6.00833099262005

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.7225   -1.9516    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7213   -2.7796    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4368   -3.1929    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1539   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1509   -1.9479    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4350   -1.5385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0073   -1.5389    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4325   -0.7128    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8646   -1.5324    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5812   -1.9425    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2937   -2.3520    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9919   -1.2263    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1738   -2.6608    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2926   -3.1749    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0043   -3.5841    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7161   -3.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7118   -2.3457    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9995   -1.9401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4326   -3.5821    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4354   -4.4078    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7218   -4.8171    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7242   -5.6421    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4412   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1573   -5.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1513   -4.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4452   -6.8789    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7320   -7.2952    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0110   -7.7023    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1431   -8.0113    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3230   -6.5779    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 11 14  2  0     0  0
 27 29  1  0     0  0
  1  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.89962945488244

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

  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 TTDC00076>
8.49485002168009

$$$$

          08180812482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
8.3767507096021

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    9.2340    0.3163    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2327   -0.5113    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9457   -0.9242    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6650   -0.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6620    0.3203    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9438    0.7291    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9443   -1.7493    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6581   -2.1630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6525   -2.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3654   -3.3988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0817   -2.9874    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0803   -2.1582    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -1.7484    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9399    1.5541    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6524    1.9699    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2235    1.9633    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5110    1.5474    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3623    2.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0696    1.2582    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2363    2.6823    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7959   -3.4003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7945    1.9566    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0819    1.5408    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7907    2.7816    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3656    1.9499    0.0000 O   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00076>
8.18045606445813

$$$$

  SciTegic04301217312D

 35 39  0  0  0  0            999 V2000
    7.0169  -13.2179    0.0000 C   0  0
    7.7373  -13.6183    0.0000 N   0  0
    7.7528  -14.4425    0.0000 C   0  0
    7.0447  -14.8687    0.0000 C   0  0
    6.3214  -14.4653    0.0000 C   0  0
    6.3091  -13.6385    0.0000 N   0  0
    7.0046  -12.3911    0.0000 O   0  0
    8.4732  -14.8429    0.0000 O   0  0
    5.6133  -14.8917    0.0000 O   0  0
    6.6329  -15.5803    0.0000 C   0  0
    7.0425  -16.2972    0.0000 C   0  0
    6.6305  -17.0092    0.0000 C   0  0
    5.8036  -17.0106    0.0000 C   0  0
    5.3940  -16.2936    0.0000 C   0  0
    5.8060  -15.5817    0.0000 C   0  0
    5.3948  -17.7252    0.0000 O   0  0
    4.5705  -17.7234    0.0000 C   0  0
    4.1559  -18.4385    0.0000 C   0  0
    3.3316  -18.4367    0.0000 C   0  0
    2.9193  -17.7230    0.0000 C   0  0
    3.3313  -17.0110    0.0000 C   0  0
    4.1583  -17.0096    0.0000 C   0  0
    7.6283  -15.4518    0.0000 N   0  0
    8.4261  -15.2370    0.0000 C   0  0
    9.0097  -15.8201    0.0000 C   0  0
    8.7956  -16.6180    0.0000 N   0  0
    8.0007  -16.8299    0.0000 C   0  0
    7.4171  -16.2468    0.0000 C   0  0
    9.3792  -17.2012    0.0000 C   0  0
   10.1770  -16.9863    0.0000 C   0  0
   10.7606  -17.5694    0.0000 C   0  0
   10.5464  -18.3674    0.0000 C   0  0
    9.7515  -18.5793    0.0000 C   0  0
    9.1679  -17.9962    0.0000 N   0  0
    9.5374  -19.3773    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 33 35  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
6.69250396208679

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          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 TTDC00076>
7.10790539730952

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.7167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3167   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -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 10  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7 17  1  0     0  0
  8  7  3  0     0  0
  9  3  1  0     0  0
  3 10  1  6     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 12  2  0     0  0
 16  9  2  0     0  0
 17 23  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 12  1  0     0  0
 25 15  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
 17 22  2  0     0  0
  5 15  1  0     0  0
 29 25  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.61978875828839

$$$$

          11280714572D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    6.4417   -3.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -2.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7542    0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -8.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    1.5500    0.0000 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 14  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 26  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 30  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
 10 18  2  0     0  0
  7 19  1  0     0  0
 29 33  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00076>
8.13667713987954

$$$$

          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
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   -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
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    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 TTDC00076>
8.30102999566398

$$$$

          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 TTDC00076>
8.85387196432176

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0908   -7.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -7.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -8.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -5.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -5.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963   -6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -5.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9380   -4.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -7.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
5.11350927482752

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00076>
6.13727247168203

$$$$

          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 TTDC00076>
9.2518119729938

$$$$

  SciTegic12011113542D

 43 47  0  0  0  0            999 V2000
    7.1647   -4.3999    0.0000 C   0  0
    6.3895   -4.6821    0.0000 N   0  0
    5.7575   -4.1518    0.0000 C   0  0
    5.9008   -3.3393    0.0000 C   0  0
    6.6760   -3.0571    0.0000 C   0  0
    7.3080   -3.5874    0.0000 N   0  0
    7.7967   -4.9302    0.0000 O   0  0
    4.9823   -4.4339    0.0000 O   0  0
    6.8193   -2.2447    0.0000 O   0  0
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    4.9204   -2.0597    0.0000 C   0  0
    4.5909   -1.2944    0.0000 C   0  0
    5.0034   -0.5799    0.0000 N   0  0
    5.8069   -0.4317    0.0000 C   0  0
    6.4255   -0.9775    0.0000 C   0  0
    6.3844   -1.8015    0.0000 C   0  0
    4.5129    0.0949    0.0000 C   0  0
    3.6920    0.0128    0.0000 C   0  0
    3.2104    0.6826    0.0000 C   0  0
    2.3895    0.6005    0.0000 C   0  0
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    2.5318   -0.8213    0.0000 C   0  0
    3.3527   -0.7392    0.0000 C   0  0
    4.8522    0.8469    0.0000 O   0  0
    3.0681    2.1045    0.0000 S   0  0
    3.5497    1.4346    0.0000 N   0  0
    1.2293   -0.2336    0.0000 C   0  0
    4.8283   -3.3393    0.0000 C   0  0
    4.4158   -4.0538    0.0000 C   0  0
    3.5908   -4.0538    0.0000 C   0  0
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    4.4158   -2.6248    0.0000 C   0  0
    2.3533   -3.3393    0.0000 O   0  0
    1.9408   -4.0538    0.0000 C   0  0
    2.3533   -4.7683    0.0000 C   0  0
    1.9408   -5.4827    0.0000 C   0  0
    1.1158   -5.4827    0.0000 C   0  0
    0.7033   -4.7683    0.0000 C   0  0
    1.1158   -4.0538    0.0000 C   0  0
    2.2472    2.0224    0.0000 C   0  0
    2.8500    2.9083    0.0000 O   0  0
    3.7792    2.5250    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  1  0
 19 26  1  0
 21 27  1  0
 13 17  1  0
  4 10  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 40  2  0
 34 35  1  0
 31 34  1  0
  4 28  1  0
 25 41  1  0
  1  2  1  0
 25 42  2  0
  2  3  1  0
 25 43  2  0
M  END

><pIC50 value against TTDC00104>
6.84771165561694

><pIC50 value against TTDC00076>
7.09691001300806

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
   -3.4651    0.5179    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2901    0.5225    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7043   -0.1858    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2980   -0.9031    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4730   -0.9077    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0542   -0.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1760    1.7554    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4616    1.3429    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.1760    2.5804    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8905    1.3429    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6051    1.7554    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7471    1.7554    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0326    1.3429    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3180    1.7554    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6096    2.1772    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9008    1.0437    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7348    2.4675    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0326    0.5179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7508   -0.7150    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0358   -1.1284    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3189   -0.7114    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3221    0.1114    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0345   -1.9519    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3338   -2.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3646   -3.2113    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6647   -3.6467    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0638   -3.2576    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0881   -2.4286    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -1.9970    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7471    0.1054    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7651   -3.6921    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4713   -4.1022    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3407   -4.3995    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1969   -2.9892    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0885   -1.6959    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1242   -0.9029    0.0000 O   0  0  0  0  0  0           0  0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
  4 35  2  0     0  0
 13 18  1  0     0  0
  4 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.31875876262441

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    4.3917   -2.9125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5917   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8042   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -3.5792    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2167   -2.2250    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1375   -3.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.3542    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 10  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  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 31  1  0     0  0
 30 24  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 22 19  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDC00076>
9.52287874528034

$$$$

          11280714592D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    2.5542   -5.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8500   -5.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3292   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7500   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -6.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4250   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -6.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -4.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -5.6792    0.0000 C   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
    5.7500   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.7375    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  8  2  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 22  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17  2  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
  4 20  1  1     0  0
 21 25  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 17  1  0     0  0
 25 14  2  0     0  0
 26 19  1  0     0  0
 27  7  1  0     0  0
 28 11  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 24 15  1  0     0  0
 16 21  2  0     0  0
  7 11  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.44249279809434

><pIC50 value against TTDC00076>
5.67202837637699

$$$$

          11280715402D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.8042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8042   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 11  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
  2  5  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
6.48148606012211

$$$$

          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 TTDC00076>
6.77989191195995

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   -4.7917    2.2125    0.0000 C   0  0
   -5.5083    1.8042    0.0000 C   0  0
   -5.5130    0.9839    0.0000 C   0  0
   -4.8027    0.5658    0.0000 O   0  0
   -4.0861    0.9741    0.0000 C   0  0
   -4.0797    1.8006    0.0000 C   0  0
   -3.3598    2.2125    0.0000 C   0  0
   -3.3609    1.3852    0.0000 C   0  0
   -2.6461    0.9723    0.0000 C   0  0
   -1.9297    1.3856    0.0000 C   0  0
   -1.9325    2.2162    0.0000 C   0  0
   -2.6479    2.6253    0.0000 C   0  0
   -1.2169    0.9705    0.0000 N   0  0
   -1.2176    0.1445    0.0000 C   0  0
   -0.5065   -0.2667    0.0000 C   0  0
    0.2097    0.1434    0.0000 C   0  0
    0.2104    0.9693    0.0000 C   0  0
   -0.5052    1.3852    0.0000 C   0  0
    0.9194   -0.2666    0.0000 C   0  0
    0.9162   -1.0927    0.0000 C   0  0
    1.6290   -1.5067    0.0000 C   0  0
    2.3453   -1.0958    0.0000 C   0  0
    2.3445   -0.2665    0.0000 C   0  0
    1.6312    0.1438    0.0000 C   0  0
   -4.0743    2.6249    0.0000 S   0  0
   -5.5033    2.6245    0.0000 C   0  0
   -6.2240    2.2119    0.0000 N   0  0
   -5.5035    3.4495    0.0000 O   0  0
   -6.9344    2.6242    0.0000 O   0  0
   -4.6625    3.2125    0.0000 O   0  0
   -3.4917    3.2125    0.0000 O   0  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
M  END

><pIC50 value against TTDC00104>
8.35654732351381

><pIC50 value against TTDC00076>
6.57675412606319

$$$$

          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 TTDC00076>
8.09691001300806

$$$$

          11280715112D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.6875   -5.1292    0.0000 P   0  0  3  0  0  0           0  0  0
    8.6667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -5.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.0792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7292   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  2  0     0  0
 40 35  1  0     0  0
 41 32  1  0     0  0
 42 40  2  0     0  0
 43 38  1  0     0  0
 43 41  2  0     0  0
 42 39  1  0     0  0
 16  6  1  0     0  0
 37 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00076>
7.45593195564972

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    4.6417   -2.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -2.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0542   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667   -1.5875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3875   -2.8167    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0042   -2.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4542   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.7875   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.0500   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
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 11  7  1  0     0  0
 12 24  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 25  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
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 21  3  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
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 25 32  1  0     0  0
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 27  6  1  0     0  0
 28 30  1  0     0  0
 29  7  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  2  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 36  2  0     0  0
 36 26  1  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
 39 27  1  0     0  0
 31 25  2  0     0  0
 10 19  1  0     0  0
 24 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00076>
9.0087739243075

$$$$

          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 TTDC00076>
7.10790539730952

$$$$

          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  2  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
    9.3292   -3.8250    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   -0.7875    0.0000 C   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
    1.1250   -1.5375    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
    1.5542   -0.7875    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
    8.4417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    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>
6.56863623584101

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.74232142513082

><pIC50 value against TTDC00076>
6.82681373158773

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
    8.4833  -13.7833    0.0000 S   0  0
    8.8902  -13.0657    0.0000 O   0  0
    8.0653  -13.0721    0.0000 O   0  0
    7.7745  -14.2000    0.0000 C   0  0
    7.0625  -14.6167    0.0000 C   0  0
    7.0625  -15.4417    0.0000 C   0  0
    7.7745  -15.8500    0.0000 O   0  0
    8.4865  -15.4417    0.0000 C   0  0
    8.4865  -14.6167    0.0000 C   0  0
    7.0542  -13.7875    0.0000 C   0  0
    9.2010  -14.1902    0.0000 C   0  0
    9.2037  -15.0136    0.0000 C   0  0
    9.9205  -15.4204    0.0000 C   0  0
   10.6327  -15.0023    0.0000 C   0  0
   10.6236  -14.1730    0.0000 C   0  0
    9.9062  -13.7700    0.0000 C   0  0
    7.0512  -12.9625    0.0000 O   0  0
    6.3412  -14.2025    0.0000 N   0  0
    5.6252  -13.7926    0.0000 O   0  0
   11.3509  -15.4082    0.0000 O   0  0
   12.0616  -14.9892    0.0000 C   0  0
   12.7798  -15.3951    0.0000 C   0  0
   13.4905  -14.9761    0.0000 C   0  0
   14.2087  -15.3820    0.0000 C   0  0
   14.9194  -14.9630    0.0000 C   0  0
   14.2162  -16.2070    0.0000 O   0  0
   15.6354  -15.3740    0.0000 C   0  0
   16.3456  -14.9557    0.0000 C   0  0
   16.3384  -14.1298    0.0000 C   0  0
   15.6152  -13.7241    0.0000 C   0  0
   14.9080  -14.1447    0.0000 C   0  0
   17.0486  -13.7098    0.0000 N   0  0
   17.7673  -14.1148    0.0000 C   0  0
   17.0399  -12.8849    0.0000 C   0  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 24 26  2  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 25  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00076>
6.03151705144607

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

  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 TTDC00076>
6.92081875395237

$$$$

          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 TTDC00076>
7.60205999132796

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   -3.3373    0.6829    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6228    0.2704    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3373    1.5079    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6228   -0.5546    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083   -0.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3373   -0.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6829    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083    1.5079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1939    0.2704    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4859   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4879   -0.9557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2192   -1.3635    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9274   -0.9543    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9241   -0.1330    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2165    0.2712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6060   -0.4442    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7747    0.9811    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1939    1.9204    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4809    1.5031    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2331    1.9149    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2335    2.7408    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4860    3.1531    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1970    2.7390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6429   -1.3652    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0517    0.2704    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7  8  1  0     0  0
  9 16  2  0     0  0
  9 17  2  0     0  0
  7  9  1  0     0  0
  8 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 12  1  0     0  0
 13 24  1  0     0  0
  1  2  1  0     0  0
  1 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.36151074304536

><pIC50 value against TTDC00076>
6.08565684288056

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.17392519729917

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

          11280715512D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   10.9697  -18.4080    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9721  -19.2268    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6944  -19.6449    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4056  -19.2367    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4012  -18.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6885  -18.0027    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2554  -19.6383    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8439  -18.9214    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6713  -20.3551    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5431  -20.0543    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8262  -19.6383    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1139  -20.0543    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8262  -18.8154    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5431  -20.8772    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8262  -21.2931    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1206  -22.5996    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3380  -22.3339    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3768  -23.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2018  -23.3787    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4427  -22.5819    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2285  -22.3212    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6156  -24.0998    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2053  -24.8154    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3766  -24.8238    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9627  -24.1060    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8262  -22.1159    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1117  -17.9945    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8251  -18.4044    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5334  -17.9928    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5334  -17.1696    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8188  -16.7596    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042  -17.1729    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2456  -16.7572    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9563  -17.1691    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6679  -16.7573    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6673  -15.9336    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9491  -15.5233    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2404  -15.9374    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3788  -15.5203    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0848  -15.1042    0.0000 N   0  0  0  0  0  0           0  0  0
 10 14  1  0     0  0
 14 15  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 19 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 18 25  2  0     0  0
 16 26  1  0     0  0
 20 26  1  0     0  0
 15 26  1  0     0  0
  5 27  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  6  1  1  0     0  0
 30 33  1  0     0  0
  2  7  1  0     0  0
 33 34  2  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
  7  9  2  0     0  0
 35 36  2  0     0  0
  7 10  1  0     0  0
 36 37  1  0     0  0
 10 11  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 11 12  1  0     0  0
 36 39  1  0     0  0
 11 13  2  0     0  0
 39 40  3  0     0  0
M  END

><pIC50 value against TTDC00104>
8.16749108729376

><pIC50 value against TTDC00076>
6.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00076>
9.15490195998574

$$$$

  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 TTDC00076>
9.29242982390206

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
9.00436480540245

$$$$

          11280715412D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.9788  -16.5885    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9813  -17.4074    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7035  -17.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4148  -17.4173    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4103  -16.5901    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6976  -16.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1226  -16.1787    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8595  -16.5880    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5603  -16.1720    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5262  -15.3230    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8338  -14.9544    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1334  -15.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2645  -17.8188    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8530  -17.1020    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6805  -18.5356    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5522  -18.2348    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8353  -17.8188    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1230  -18.2348    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8353  -16.9960    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5522  -19.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8353  -19.4737    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1297  -20.7802    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3472  -20.5144    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3859  -21.5680    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2109  -21.5593    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4518  -20.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2376  -20.5018    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6247  -22.2804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2144  -22.9960    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3858  -23.0043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9720  -22.2866    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8353  -20.2964    0.0000 N   0  0  3  0  0  0           0  0  0
   15.2230  -14.8853    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9504  -15.2699    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1922  -14.0630    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  2  3  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.0087739243075

><pIC50 value against TTDC00076>
8.79588001734407

$$$$

  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 TTDC00076>
8.30102999566398

$$$$

  SciTegic08041117222D

 38 40  0  0  0  0            999 V2000
   24.6167  -19.0167    0.0000 S   0  0
   25.0236  -18.2990    0.0000 O   0  0
   24.1986  -18.3054    0.0000 O   0  0
   23.9079  -19.4333    0.0000 C   0  0
   23.1958  -19.8500    0.0000 C   0  0
   23.1958  -20.6750    0.0000 C   0  0
   23.9079  -21.0833    0.0000 O   0  0
   24.6199  -20.6750    0.0000 C   0  0
   24.6199  -19.8500    0.0000 C   0  0
   23.1875  -19.0208    0.0000 C   0  0
   25.3343  -19.4236    0.0000 C   0  0
   25.3370  -20.2469    0.0000 C   0  0
   26.0538  -20.6537    0.0000 C   0  0
   26.7660  -20.2356    0.0000 C   0  0
   26.7569  -19.4064    0.0000 C   0  0
   26.0395  -19.0033    0.0000 C   0  0
   23.1846  -18.1958    0.0000 O   0  0
   22.4745  -19.4359    0.0000 N   0  0
   21.7586  -19.0259    0.0000 O   0  0
   27.4843  -20.6415    0.0000 O   0  0
   28.1949  -20.2225    0.0000 C   0  0
   28.9131  -20.6285    0.0000 C   0  0
   29.6238  -20.2094    0.0000 C   0  0
   30.3420  -20.6154    0.0000 C   0  0
   31.0527  -20.1963    0.0000 N   0  0
   31.7709  -20.6023    0.0000 C   0  0
   31.7756  -21.4261    0.0000 C   0  0
   32.4930  -21.8319    0.0000 C   0  0
   33.2046  -21.4128    0.0000 C   0  0
   33.1944  -20.5836    0.0000 C   0  0
   32.4765  -20.1815    0.0000 C   0  0
   33.9234  -21.8178    0.0000 O   0  0
   30.3496  -21.4403    0.0000 O   0  0
   33.9320  -22.6428    0.0000 C   0  0
   33.2219  -23.0628    0.0000 F   0  0
   34.6508  -23.0478    0.0000 F   0  0
   33.9250  -23.4667    0.0000 F   0  0
   31.0451  -19.3714    0.0000 C   0  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
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 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
 10 18  1  0
 25 38  1  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00076>
6.42021640338319

$$$$

          11280714572D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.5792   -3.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4417   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -2.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.9500    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9375   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -3.6167    0.0000 O   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
    5.6667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -8.1625    0.0000 C   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
    7.0042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -9.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -9.5667    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 14  1  0     0  0
  6  2  1  0     0  0
  7  8  3  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20  7  1  0     0  0
 21 13  2  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 15  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 11 18  2  0     0  0
  9 19  1  0     0  0
 25 30  2  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09151498112135

><pIC50 value against TTDC00076>
5.76955107862173

$$$$

          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 TTDC00076>
7.4089353929735

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDC00076>
8.18708664335714

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.9667   -5.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5667   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -5.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  3  0     0  0
  5 12  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
  3 10  1  6     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13  4  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 23  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 10  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 17  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
 12 18  2  0     0  0
 31 29  2  0     0  0
 17 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
5.10790539730952

$$$$

  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 TTDC00076>
10.3187587626244

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.7250   -2.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -2.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -3.0167    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9917   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  6  3  0     0  0
  9  2  2  0     0  0
 10  4  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  8  1  0     0  0
  4 16  1  1     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
  7 13  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.26760624017703

><pIC50 value against TTDC00076>
6.67778070526608

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    1.7000   -0.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9917   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    0.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5667   -2.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.6125    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 16  1  0     0  0
 15 21  1  0     0  0
 16 22  2  0     0  0
 17  6  1  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 12  1  0     0  0
 24  9  2  0     0  0
 25 20  1  0     0  0
 26 16  1  0     0  0
 27 15  1  0     0  0
  4 28  1  1     0  0
 29 17  1  0     0  0
 23 10  1  0     0  0
 11 19  2  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00076>
5.91757369913923

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -1.0706    0.9111    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2448    0.9130    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6614    1.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4685   -0.3195    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1776    0.0871    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1776    0.9130    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4685    1.3321    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8930   -0.3246    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8962    1.3269    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6106    0.9098    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8985    2.1526    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6154    2.5613    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8971   -1.1490    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6102    0.0901    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1826   -1.5632    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1848   -2.3841    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8990   -2.7965    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6127   -2.3819    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6122   -1.5548    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9028   -3.6154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1902   -4.0266    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1909   -4.8475    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9035   -5.2582    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6169   -4.8420    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6127   -4.0225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2403    0.0931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4658   -1.1411    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4606   -1.9587    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2874   -1.1451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3558   -1.1413    0.0000 O   0  0  0  0  0  0           0  0  0
  8 14  2  0     0  0
 13 15  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  2 26  1  0     0  0
  5  8  1  1     0  0
 13 19  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
  2  1  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  6  9  1  6     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 17 20  1  0     0  0
  3  2  1  0     0  0
 11 12  1  0     0  0
  4 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 26  4  1  0     0  0
 27 29  2  0     0  0
  8 13  1  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00076>
5.82419836715172

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    4.9792   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  6  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 31  2  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 37  2  0     0  0
 42 39  2  0     0  0
 41 38  1  0     0  0
 16  8  1  0     0  0
 42 40  1  0     0  0
 36 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDC00076>
6.55284196865778

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
6.18708664335714

$$$$

  SciTegic02131210002D

 28 30  0  0  0  0            999 V2000
   28.4750   -1.2042    0.0000 O   0  0
   28.8917   -1.9208    0.0000 S   0  0
   29.3040   -1.2017    0.0000 O   0  0
   25.3361   -4.8166    0.0000 C   0  0
   25.3349   -5.6440    0.0000 C   0  0
   26.0497   -6.0569    0.0000 C   0  0
   26.7662   -5.6435    0.0000 C   0  0
   26.7633   -4.8130    0.0000 C   0  0
   26.0479   -4.4039    0.0000 C   0  0
   26.0455   -3.5789    0.0000 O   0  0
   26.7587   -3.1642    0.0000 C   0  0
   27.4723   -3.5770    0.0000 C   0  0
   28.1850   -3.1631    0.0000 C   0  0
   28.1830   -2.3372    0.0000 C   0  0
   27.4623   -1.9270    0.0000 C   0  0
   26.7525   -2.3433    0.0000 C   0  0
   29.6119   -2.3310    0.0000 N   0  0
   30.3239   -1.9143    0.0000 C   0  0  2  0  0  0
   30.2593   -1.0965    0.0000 C   0  0
   30.8609   -0.5292    0.0000 C   0  0
   31.0111   -2.3761    0.0000 C   0  0
   31.6768   -0.6423    0.0000 C   0  0
   31.7987   -2.1260    0.0000 N   0  0
   32.0921   -1.3539    0.0000 C   0  0
   30.8942   -3.1928    0.0000 O   0  0
   32.3656   -2.7254    0.0000 O   0  0
   26.0495   -6.8819    0.0000 O   0  0
   25.3350   -7.2942    0.0000 C   0  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
  2  1  2  0
  6 27  1  0
 13 14  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
9

$$$$

          11280715492D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -3.6635  -14.9381    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3842  -14.5366    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6509  -15.7630    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8056  -14.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8068  -15.7648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0919  -16.1777    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6245  -15.7644    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6216  -14.9338    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0937  -14.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5202  -14.5251    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5204  -13.7001    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2345  -14.9378    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9491  -14.5255    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3396  -16.1757    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0547  -16.5871    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7699  -16.9985    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7682  -17.8232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4831  -18.2360    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1995  -17.8227    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1966  -16.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4813  -16.5830    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2343  -15.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9487  -16.1755    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  1  0     0  0
  6  7  2  0     0  0
 12 13  1  0     0  0
 13  1  1  0     0  0
  7 14  1  0     0  0
  7  8  1  0     0  0
 14 15  3  0     0  0
  4  5  2  0     0  0
 15 16  1  0     0  0
  8  9  2  0     0  0
 16 17  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
  1  3  2  0     0  0
 18 19  2  0     0  0
  4 10  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  2  0     0  0
 12 22  1  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDC00076>
5.44369749923271

$$$$

  SciTegic12011113542D

 43 47  0  0  0  0            999 V2000
    0.8366    2.2996    0.0000 C   0  0
    1.4685    1.7693    0.0000 N   0  0
    1.3253    0.9568    0.0000 C   0  0
    0.5500    0.6746    0.0000 C   0  0
   -0.0820    1.2049    0.0000 C   0  0
    0.0613    2.0174    0.0000 N   0  0
    0.9798    3.1120    0.0000 O   0  0
    1.9573    0.4265    0.0000 O   0  0
   -0.8572    0.9228    0.0000 O   0  0
   -0.2715   -0.0147    0.0000 N   0  0
   -1.0235    0.3246    0.0000 C   0  0
   -1.7577   -0.0518    0.0000 C   0  0
   -1.9212   -0.8604    0.0000 N   0  0
   -1.3909   -1.4821    0.0000 C   0  0
   -0.5661   -1.4821    0.0000 C   0  0
   -0.0680   -0.8142    0.0000 C   0  0
   -2.7170   -1.0604    0.0000 C   0  0
   -3.3003   -0.4770    0.0000 C   0  0
   -4.0925   -0.6734    0.0000 C   0  0
   -4.6759   -0.0900    0.0000 C   0  0
   -4.4488    0.7078    0.0000 C   0  0
   -3.6530    0.9077    0.0000 C   0  0
   -3.0696    0.3243    0.0000 C   0  0
   -2.9441   -1.8582    0.0000 O   0  0
   -3.4222    1.7091    0.0000 O   0  0
   -4.0056    2.2925    0.0000 C   0  0
   -4.7988    2.0826    0.0000 C   0  0
   -4.3233   -1.4748    0.0000 O   0  0
   -3.7399   -2.0581    0.0000 C   0  0
   -3.9670   -2.8559    0.0000 C   0  0
    1.0863   -0.2542    0.0000 C   0  0
    1.9113   -0.2542    0.0000 C   0  0
    2.3238   -0.9686    0.0000 C   0  0
    1.9113   -1.6831    0.0000 C   0  0
    1.0863   -1.6831    0.0000 C   0  0
    0.6738   -0.9686    0.0000 C   0  0
    2.3238   -2.3976    0.0000 O   0  0
    3.1488   -2.3976    0.0000 C   0  0
    3.5613   -1.6831    0.0000 C   0  0
    4.3863   -1.6831    0.0000 C   0  0
    4.7988   -2.3976    0.0000 C   0  0
    4.3863   -3.1120    0.0000 C   0  0
    3.5613   -3.1120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 26 27  1  0
 25 26  1  0
 22 25  1  0
 29 30  1  0
 28 29  1  0
 19 28  1  0
 13 17  1  0
  4 10  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 38 43  2  0
 37 38  1  0
 34 37  1  0
  4 31  1  0
M  END

><pIC50 value against TTDC00104>
6.48280410205003

><pIC50 value against TTDC00076>
6.42481215507234

$$$$

          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 TTDC00076>
8.25963731050576

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

  CDK    6/4/10,11:42

 63 71  0  0  0  0  0  0  0  0999 V2000
   -2.3236  -16.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187  -15.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333  -15.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490  -15.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318  -16.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409  -16.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470  -16.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504  -17.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415  -18.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291  -17.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435  -18.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589  -19.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612  -20.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470  -20.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289  -20.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301  -19.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479  -21.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772  -20.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664  -18.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656  -15.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202  -16.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091  -15.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119  -15.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0 
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  9 11  1  6  0  0  0 
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 11 12  2  0  0  0  0 
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 25 30  1  0  0  0  0 
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 47 23  1  1  0  0  0 
 27  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
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 27 28  1  0  0  0  0 
 43 62  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2 63  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00076>
5.63827216398241

$$$$

          11280715352D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -6.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -7.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
  5 14  1  6     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17  8  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
  6  9  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00076>
7.14266750356873

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.36451625318509

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

  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 TTDC00076>
10

$$$$

  SciTegic12011113542D

 37 41  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -0.5580    2.3307    0.0000 N   0  0
   -0.8973    1.5787    0.0000 C   0  0
   -1.7182    1.4966    0.0000 C   0  0
   -2.1998    2.1664    0.0000 O   0  0
   -1.8605    2.9184    0.0000 C   0  0
   -1.0396    3.0005    0.0000 C   0  0
    0.5783   -1.0214    0.0000 C   0  0
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   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
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   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
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 15 16  1  0
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 19 24  1  0
 17 19  1  0
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 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 31 32  1  0
 28 31  1  0
  4 25  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          11280714572D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    3.6167   -5.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4792   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5250   -4.9750    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -7.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9417   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -6.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625  -10.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000  -11.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792  -12.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.3500    0.0000 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 14  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 26  2  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 15  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 10 18  2  0     0  0
  7 19  1  0     0  0
 29 32  2  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.01772876696043

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.2500   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2417   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.4417    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  6     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  1  0     0  0
 25 13  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  4 31  1  1     0  0
 29 30  1  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.05551732784983

><pIC50 value against TTDC00076>
6.69897000433602

$$$$

          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 TTDC00076>
7.85387196432176

$$$$

          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 TTDC00076>
6.71896663275227

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00076>
5

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.0011   -9.8094    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0022  -10.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2868  -11.0508    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5697  -10.6371    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5725   -9.8057    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2886   -9.3962    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7163   -9.3966    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2911   -8.5704    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8589   -9.3901    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1422   -9.8003    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4296  -10.2098    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7314   -9.0840    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5496  -10.5187    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4306  -11.0328    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2812  -11.4421    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9931  -11.0297    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9886  -10.2035    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2763   -9.7979    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7095  -11.4401    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7124  -12.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9987  -12.6752    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0012  -13.5003    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7183  -13.9115    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4343  -13.4918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4283  -12.6681    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7222  -14.7373    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  1  2  2  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.97469413473523

><pIC50 value against TTDC00076>
7.7851561519523

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.5879    0.8892    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5867    0.0616    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2996   -0.3513    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0190    0.0621    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0158    0.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2977    1.3019    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2938    2.1269    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0064    2.5428    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5775    2.5361    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8649    2.1203    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7162    2.9608    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4236    1.8310    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5901    3.2551    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1485    2.5294    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4360    2.1136    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1446    3.3544    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2804    2.5228    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8688    1.2953    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2983   -1.1763    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2908   -1.9983    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2832   -2.8232    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5620   -3.2260    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -4.0503    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2653   -4.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9859   -4.0597    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9903   -3.2368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2589   -5.2950    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  3  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

  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 TTDC00076>
6.92081875395237

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   13.0320   -2.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0308   -3.0219    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7464   -3.4352    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4635   -3.0214    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4606   -2.1901    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7446   -1.7806    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167   -1.7810    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7421   -0.9548    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1743   -1.7745    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8909   -2.1847    0.0000 S   0  0  3  0  0  0           0  0  0
   16.6035   -2.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3017   -1.4683    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4835   -2.9030    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6024   -3.4171    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3142   -3.8265    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0261   -3.4140    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0218   -2.5879    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3094   -2.1822    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7427   -3.8245    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7455   -4.6503    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0318   -5.0596    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0342   -5.8846    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7513   -6.2959    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4675   -5.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4615   -5.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7553   -7.1217    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0420   -7.5380    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07314329105031

><pIC50 value against TTDC00076>
7.25103713874384

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.8220  -11.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5365  -11.7061    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8220  -10.4686    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5365  -12.5311    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2511  -12.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8220  -12.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2511  -11.2936    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1076  -11.7061    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3931  -11.2936    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2511  -10.4686    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9655  -11.7061    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6735  -12.1140    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6714  -12.9322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3785  -13.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0868  -12.9308    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0834  -12.1095    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3758  -11.7054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5534  -12.4207    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3845  -10.9954    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9655  -10.0561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6785  -10.4734    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3924  -10.0616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3928   -9.2357    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6734   -8.8234    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9624   -9.2376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8059  -13.3442    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5195  -12.9300    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8078  -14.1692    0.0000 O   0  5  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
 26 27  2  0     0  0
 26 28  1  0     0  0
 15 26  1  0     0  0
M  CHG  2  26   1  28  -1
M  END

><pIC50 value against TTDC00104>
6.12147820449879

><pIC50 value against TTDC00076>
5.28819277095881

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
6.60205999132796

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.23582386760967

><pIC50 value against TTDC00076>
6.22402566887063

$$$$

          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 TTDC00076>
7.09691001300806

$$$$

  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 TTDC00076>
6.3429441471429

$$$$

  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 TTDC00076>
8.30102999566398

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   -3.3083    1.9583    0.0000 C   0  0
   -4.0250    1.5500    0.0000 C   0  0
   -4.0297    0.7297    0.0000 C   0  0
   -3.3194    0.3116    0.0000 O   0  0
   -2.6027    0.7199    0.0000 C   0  0
   -2.5963    1.5464    0.0000 C   0  0
   -1.8764    1.9584    0.0000 C   0  0
   -1.8776    1.1310    0.0000 C   0  0
   -1.1628    0.7181    0.0000 C   0  0
   -0.4463    1.1315    0.0000 C   0  0
   -0.4492    1.9620    0.0000 C   0  0
   -1.1646    2.3711    0.0000 C   0  0
    0.2665    0.7163    0.0000 N   0  0
    0.2658   -0.1096    0.0000 C   0  0
    0.9768   -0.5209    0.0000 C   0  0
    1.6930   -0.1108    0.0000 N   0  0
    1.6937    0.7152    0.0000 C   0  0
    0.9782    1.1310    0.0000 C   0  0
    2.4028   -0.5208    0.0000 C   0  0
    2.3996   -1.3469    0.0000 C   0  0
    3.1123   -1.7609    0.0000 C   0  0
    3.8287   -1.3499    0.0000 C   0  0
    3.8278   -0.5207    0.0000 C   0  0
    3.1145   -0.1104    0.0000 C   0  0
   -2.5910    2.3707    0.0000 S   0  0
   -4.0199    2.3704    0.0000 C   0  0
   -4.7343    1.9577    0.0000 N   0  0
   -4.0201    3.1954    0.0000 O   0  0
   -5.4489    2.3700    0.0000 O   0  0
   -3.1792    2.9583    0.0000 O   0  0
   -2.0083    2.9583    0.0000 O   0  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
M  END

><pIC50 value against TTDC00104>
7.62893213772826

><pIC50 value against TTDC00076>
6.34678748622466

$$$$

          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 TTDC00076>
9.46852108295774

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
7.3767507096021

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          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
    2.8417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    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
   -0.6458   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.6667    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
   -0.0583   -4.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5542   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -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 TTDC00076>
9.22184874961636

$$$$

          11280715362D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.7167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.2375    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  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 22  1  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
  8 15  1  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
7.39794000867204

$$$$

          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 TTDC00076>
7.76955107862173

$$$$

          11280715522D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.4042   -7.7190    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4066   -8.5377    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1288   -8.9559    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8399   -8.5477    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8355   -7.7205    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1229   -7.3139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5477   -7.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2845   -7.7186    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9853   -7.3025    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9512   -6.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2589   -6.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5585   -6.5015    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6899   -8.9491    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2785   -8.2324    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1058   -9.6659    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9777   -9.3651    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2609   -8.9491    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5487   -9.3651    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2609   -8.1263    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9777  -10.1879    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2609  -10.6039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5554  -11.9102    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7729  -11.6444    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8116  -12.6980    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6364  -12.6893    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8774  -11.8926    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6631  -11.6318    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0502  -13.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6400  -14.1257    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8114  -14.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3976  -13.4164    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2609  -11.4264    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6479   -6.0160    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00076>
8.30980391997149

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.6792   -0.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8792   -0.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2500   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1042   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -1.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0417   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   11.5042   -0.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.3042    0.0000 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  3  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  9  1  0     0  0
 12 20  1  0     0  0
 13 10  2  0     0  0
 14 21  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 27  2  0     0  0
 21 25  2  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24 15  2  0     0  0
 25 16  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 11  2  0     0  0
 31  9  2  0     0  0
 32 33  2  0     0  0
 33 31  1  0     0  0
 24 21  1  0     0  0
 30 32  1  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.65757731917779

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    2.3542   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    0.9292   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3417   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3625   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.4042    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 32  1  0     0  0
 28 22  1  0     0  0
 29 18  1  0     0  0
 30 38  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 14  1  0     0  0
 38 24  1  0     0  0
 39 16  1  0     0  0
 40 29  2  0     0  0
 41 29  1  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 41  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 48  1  0     0  0
 52 50  2  0     0  0
 51 49  2  0     0  0
 27 31  2  0     0  0
 16  7  1  0     0  0
 52 47  1  0     0  0
 46 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    0.5323   -6.4683    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2503   -6.0575    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5314   -7.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1811   -6.5920    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8950   -6.1812    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8959   -5.3537    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8969   -4.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7192   -5.3547    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0684   -5.3527    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6119   -6.5937    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3194   -7.8346    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0347   -7.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0332   -6.5938    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3193   -6.1830    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7517   -7.8362    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4655   -7.4254    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1773   -7.8886    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9060   -7.4975    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9413   -6.6824    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2281   -6.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5039   -6.6291    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2513   -5.2299    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5343   -4.8175    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6113   -7.4206    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1796   -5.2283    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5352   -3.9899    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6551   -6.2716    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3730   -5.8568    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0758   -6.9982    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2499   -5.5665    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9650   -4.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1818   -6.0550    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8978   -6.4647    0.0000 O   0  0  0  0  0  0           0  0  0
 12 15  1  0     0  0
  6  7  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  6  8  2  0     0  0
 17 18  1  0     0  0
  1  3  2  0     0  0
 18 19  2  0     0  0
  6  9  2  0     0  0
 19 20  1  0     0  0
  2  4  1  1     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  5 10  1  0     0  0
  2 22  1  0     0  0
 10 24  2  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 24 11  1  0     0  0
 23 25  1  0     0  0
  4  5  1  0     0  0
 23 26  1  0     0  0
 11 12  2  0     0  0
 19 27  1  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
 27 29  1  0     0  0
  5  6  1  0     0  0
 27 30  1  0     0  0
 13 14  2  0     0  0
 22 31  1  0     0  0
 14 10  1  0     0  0
  1 32  1  0     0  0
 32 33  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  32
M  SBL   1  2  33  34
M  SMT   1 N
M  SAL   2  1  33
M  SBL   2  1  34
M  SMT   2 O
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00076>
8.05551732784983

$$$$

  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
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   -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
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   -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 TTDC00076>
6.18375870000822

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5833   -9.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5 17  1  0     0  0
  6 20  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12 15  2  0     0  0
 13  9  1  0     0  0
 14 45  1  0     0  0
 15 16  1  0     0  0
 16 21  1  0     0  0
 17 47  1  0     0  0
 18  1  2  0     0  0
  3 19  1  6     0  0
 20 13  1  0     0  0
 21 32  2  0     0  0
 22  5  2  0     0  0
 23 43  1  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 10  2  0     0  0
 27 10  1  0     0  0
 28  4  1  0     0  0
 29  4  1  0     0  0
 30  4  1  0     0  0
 31 34  2  0     0  0
 32 35  1  0     0  0
 33 19  1  0     0  0
 34 33  1  0     0  0
 35 33  2  0     0  0
 36 27  1  0     0  0
 37  8  1  0     0  0
 38  8  1  0     0  0
  7 39  1  1     0  0
 40 42  2  0     0  0
 41 16  2  0     0  0
 42 41  1  0     0  0
 43 38  1  0     0  0
 44 37  1  0     0  0
 45 49  1  0     0  0
 11 46  1  1     0  0
 47 48  1  0     0  0
 48 39  1  0     0  0
 49 50  1  0     0  0
 50 46  1  0     0  0
 21 31  1  0     0  0
 14  5  1  0     0  0
 23 44  1  0     0  0
 40 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
7.04095860767891

$$$$

  SciTegic01091216402D

 25 27  0  0  0  0            999 V2000
    7.5194    2.2000    0.0000 C   0  0
    7.5182    1.3727    0.0000 C   0  0
    8.2331    0.9598    0.0000 C   0  0
    8.9495    1.3731    0.0000 C   0  0
    8.9466    2.2037    0.0000 C   0  0
    8.2313    2.6128    0.0000 C   0  0
    9.6596    2.6189    0.0000 O   0  0
   10.3756    2.2091    0.0000 C   0  0
   10.3753    1.3864    0.0000 C   0  0
   11.0905    0.9767    0.0000 C   0  0
   11.8044    1.3919    0.0000 C   0  0
   11.7986    2.2212    0.0000 C   0  0
   11.0829    2.6272    0.0000 C   0  0
   12.5210    0.9831    0.0000 S   0  0
   13.2333    1.3992    0.0000 C   0  0
   13.9499    0.9904    0.0000 C   0  0
   14.3650    0.2826    0.0000 S   0  0
   14.7739    0.9991    0.0000 C   0  0
   12.1042    0.2708    0.0000 O   0  0
   12.9292    0.2708    0.0000 O   0  0
    6.8034    0.9607    0.0000 N   0  0
    6.0893    1.3738    0.0000 C   0  0
    5.3745    0.9619    0.0000 C   0  0
    6.0900    2.1988    0.0000 O   0  0
    4.6604    1.3749    0.0000 N   0  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 11 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  7  8  1  0
  8  9  2  0
 14 19  2  0
  4  5  1  0
 14 20  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDC00076>
5.50863830616573

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    8.0087  -13.0696    0.0000 N   0  0
    8.3008  -13.8407    0.0000 N   0  0
    9.1250  -13.8043    0.0000 C   0  0
    9.3451  -13.0092    0.0000 N   0  0
    8.6569  -12.5543    0.0000 N   0  0
    9.5870  -14.4879    0.0000 C   0  0
    9.2242  -15.2294    0.0000 C   0  0
    9.6855  -15.9124    0.0000 C   0  0
   10.5094  -15.8543    0.0000 C   0  0
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   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
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    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
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    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
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    3.7062  -11.4574    0.0000 C   0  0
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    6.5798  -13.0826    0.0000 C   0  0
    7.2905  -12.6636    0.0000 C   0  0
   11.0755  -17.9625    0.0000 F   0  0
    9.7896  -17.3391    0.0000 F   0  0
   10.1958  -17.9917    0.0000 F   0  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
  7  8  1  0
 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00076>
5.92081875395237

$$$$

          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
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    2.7750   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
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    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
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    2.7667   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3750   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
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    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 TTDC00076>
7.69897000433602

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.5875   -2.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -2.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2375   -2.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -1.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     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 18  1  0     0  0
 15  9  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
  8 20  1  6     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 27  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 25  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 14 19  2  0     0  0
  3  4  1  0     0  0
 24 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
8.22914798835786

$$$$

          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 TTDC00076>
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 TTDC00076>
5.7867479478036

$$$$

  CDK    9/16/09,10:1

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.3014    5.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3014    4.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7234    4.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7234    5.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5884    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5879    3.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9907    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    2.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8129    2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7816    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0264    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0155   -0.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8410   -0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5980   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864    4.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0092    6.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 11 14  1  0  0  0  0 
  8 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  4  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4  5  1  0  0  0  0 
  8 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13  7  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
  3  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 22 25  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
 28 31  1  0  0  0  0 
  3  8  1  0  0  0  0 
  2 34  2  0  0  0  0 
 16 17  2  0  0  0  0 
  4 35  2  0  0  0  0 
  1  6  1  0  0  0  0 
  6 36  2  0  0  0  0 
M  CHG  1  31   1
M  CHG  1  33  -1
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          05270816392D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    2.1609   -5.7573    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1609   -6.5841    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8736   -5.3460    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4440   -5.3460    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4440   -4.5190    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -7.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8044   -6.7059    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8044   -5.8790    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8044   -5.0564    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6271   -5.8790    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9776   -5.8790    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5171   -7.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2297   -8.3607    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9440   -7.9450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9416   -7.1157    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2277   -6.7061    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6610   -8.3605    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3737   -7.9450    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0857   -8.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8133   -8.0197    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479   -7.2050    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1346   -6.7582    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4113   -7.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4440   -6.9955    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5175   -7.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5606   -6.7894    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2774   -6.3781    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9818   -7.5192    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1549   -6.0894    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4440   -7.8224    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7270   -6.5841    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0143   -6.9955    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7270   -5.7573    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7270   -8.2337    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7307   -9.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0161   -9.4702    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6963   -9.0593    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -8.2276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0193   -7.8235    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  8 10  2  0     0  0
 19 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  8 11  2  0     0  0
 21 22  1  0     0  0
  2  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  7 12  1  0     0  0
  2 24  1  6     0  0
 12 25  2  0     0  0
  1  2  1  0     0  0
 21 26  1  0     0  0
 25 13  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 26 28  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
  1  4  1  0     0  0
 24 30  1  0     0  0
 14 15  1  0     0  0
 24 31  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
 16 12  1  0     0  0
 30 34  1  0     0  0
 34 35  2  0     0  0
 14 17  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 36 37  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
  4  5  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.55129368009492

><pIC50 value against TTDC00076>
7.16749108729376

$$$$

          11280715492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.0531   -9.0081    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3325   -8.6066    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0657   -9.8329    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9107   -9.0074    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9095   -9.8347    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6243  -10.2476    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3407   -9.8342    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3378   -9.0038    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6225   -8.5947    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1962   -8.5951    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1960   -7.7702    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4820   -9.0078    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7674   -8.5954    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0557  -10.2456    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7707  -10.6569    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4859  -11.0683    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4853  -11.8916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1995  -12.3029    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9142  -11.8892    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9103  -11.0600    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1955  -10.6525    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4822   -9.8327    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8915  -10.4157    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0910  -10.1926    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5006  -10.7747    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7100  -11.5787    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5149  -11.7973    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1019  -11.2136    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13  1  1  0     0  0
  7 14  1  0     0  0
  4  5  2  0     0  0
 14 15  3  0     0  0
 15 16  1  0     0  0
  5  6  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
  7  8  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 12 22  1  0     0  0
 22 23  1  0     0  0
  8  9  2  0     0  0
 23 24  2  0     0  0
  9  4  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  2  0     0  0
  4 10  1  0     0  0
 26 27  1  0     0  0
 10 11  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.67571754470231

><pIC50 value against TTDC00076>
5.03198428600636

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    4.5417   -4.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -4.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1125   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -5.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -7.3042    0.0000 C   0  0  0  0  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 10  1  0     0  0
 15  7  1  0     0  0
 16 20  2  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 16  1  0     0  0
  6 22  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
6.53760200210104

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   12.3458    3.2500    0.0000 C   0  0
   11.6292    2.8417    0.0000 C   0  0
   11.6245    2.0214    0.0000 C   0  0
   12.3348    1.6033    0.0000 O   0  0
   13.0514    2.0116    0.0000 C   0  0
   13.0578    2.8381    0.0000 C   0  0
   13.7777    3.2500    0.0000 C   0  0
   13.7766    2.4227    0.0000 C   0  0
   14.4914    2.0098    0.0000 C   0  0
   15.2078    2.4231    0.0000 C   0  0
   15.2050    3.2537    0.0000 C   0  0
   14.4896    3.6628    0.0000 C   0  0
   15.9206    2.0080    0.0000 N   0  0
   15.9199    1.1820    0.0000 C   0  0
   16.6310    0.7708    0.0000 C   0  0
   17.3472    1.1809    0.0000 C   0  0
   17.3479    2.0068    0.0000 C   0  0
   16.6323    2.4227    0.0000 C   0  0
   18.0569    0.7709    0.0000 C   0  0
   18.0537   -0.0552    0.0000 C   0  0
   18.7665   -0.4692    0.0000 C   0  0
   19.4828   -0.0583    0.0000 C   0  0
   19.4820    0.7710    0.0000 C   0  0
   18.7687    1.1813    0.0000 C   0  0
   13.0632    3.6624    0.0000 S   0  0
   11.6342    3.6620    0.0000 C   0  0
   10.9199    3.2494    0.0000 N   0  0
   11.6340    4.4880    0.0000 O   0  0
   10.2053    3.6617    0.0000 O   0  0
   12.4750    4.2500    0.0000 O   0  0
   13.6458    4.2500    0.0000 O   0  0
   20.1969   -0.4714    0.0000 Cl  0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
6.45593195564972

$$$$

          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 TTDC00076>
6.92081875395237

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.99139982823808

><pIC50 value against TTDC00076>
6.30277065724028

$$$$

          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 TTDC00076>
8.20760831050175

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    5.2712    2.0752    0.0000 C   0  0
    4.5545    1.6668    0.0000 C   0  0
    4.5498    0.8465    0.0000 C   0  0
    5.2602    0.4283    0.0000 O   0  0
    5.9768    0.8367    0.0000 C   0  0
    5.9832    1.6632    0.0000 C   0  0
    6.7032    2.0752    0.0000 C   0  0
    6.7021    1.2478    0.0000 C   0  0
    7.4170    0.8349    0.0000 C   0  0
    8.1334    1.2482    0.0000 C   0  0
    8.1306    2.0789    0.0000 C   0  0
    7.4152    2.4880    0.0000 C   0  0
    8.8463    0.8331    0.0000 N   0  0
    8.8456    0.0070    0.0000 C   0  0
    9.5567   -0.4042    0.0000 C   0  0
   10.2730    0.0059    0.0000 N   0  0
   10.2737    0.8319    0.0000 C   0  0
    9.5580    1.2478    0.0000 C   0  0
   10.9827   -0.4041    0.0000 C   0  0
   10.9795   -1.2303    0.0000 C   0  0
   11.6924   -1.6443    0.0000 C   0  0
   12.4087   -1.2334    0.0000 C   0  0
   12.4079   -0.4040    0.0000 C   0  0
   11.6946    0.0063    0.0000 C   0  0
    5.9886    2.4876    0.0000 S   0  0
    4.5595    2.4872    0.0000 C   0  0
    3.8452    2.0746    0.0000 N   0  0
    4.5593    3.3122    0.0000 O   0  0
    3.1305    2.4869    0.0000 O   0  0
    5.4004    3.0752    0.0000 O   0  0
    6.5713    3.0752    0.0000 O   0  0
   11.6942    0.8314    0.0000 F   0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
7.67571754470231

><pIC50 value against TTDC00076>
6.44855000202713

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    4.7917   -2.4167    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.6292    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 15  1  0     0  0
  5 11  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18  1  2  0     0  0
 19  3  1  0     0  0
 20  6  2  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23  7  2  0     0  0
 24 22  1  0     0  0
 25 13  2  0     0  0
 26  7  1  0     0  0
 27  1  1  0     0  0
 28 30  2  0     0  0
 29 13  1  0     0  0
 30 31  1  0     0  0
 31 22  2  0     0  0
 32 26  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 14  1  0     0  0
 36 16  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 34  1  0     0  0
 43 35  2  0     0  0
 44 37  2  0     0  0
 45 43  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 41  1  0     0  0
 49 42  2  0     0  0
 50 39  1  0     0  0
 51 47  1  0     0  0
 52 49  1  0     0  0
 51 50  2  0     0  0
 28 21  1  0     0  0
 46 44  1  0     0  0
 16  8  1  0     0  0
 52 48  2  0     0  0
 45 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.48148606012211

><pIC50 value against TTDC00076>
6.17069622716897

$$$$

          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 TTDC00076>
7.20760831050175

$$$$

          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 TTDC00076>
8.85387196432176

$$$$

  SciTegic01311317052D

 28 31  0  0  0  0            999 V2000
    5.1603   -1.2199    0.0000 C   0  0
    5.9866   -1.2247    0.0000 S   0  0
    6.8124   -1.2195    0.0000 C   0  0
    5.9867   -2.0509    0.0000 O   0  0
    5.9868   -0.3984    0.0000 O   0  0
    7.2279   -1.9345    0.0000 C   0  0
    8.0529   -1.9298    0.0000 C   0  0
    8.4622   -1.2114    0.0000 C   0  0
    8.0403   -0.4964    0.0000 C   0  0
    7.2167   -0.5047    0.0000 C   0  0
    4.8100   -0.4704    0.0000 C   0  0
    4.8013   -1.9575    0.0000 C   0  0
    3.9999   -2.1403    0.0000 C   0  0
    3.9997   -0.2832    0.0000 N   0  0
    3.3507   -1.6229    0.0000 C   0  0
    3.3526   -0.7982    0.0000 C   0  0
    5.3297    0.1719    0.0000 O   0  0
    9.2908   -1.2018    0.0000 C   0  0
    9.7815   -1.8666    0.0000 N   0  0
    9.7715   -0.5298    0.0000 N   0  0
   10.5592   -0.7790    0.0000 C   0  0
   10.5627   -1.6034    0.0000 C   0  0
   11.2774   -2.0108    0.0000 C   0  0
   11.9890   -1.5949    0.0000 C   0  0
   11.9815   -0.7672    0.0000 C   0  0
   11.2662   -0.3635    0.0000 C   0  0
   12.7076   -2.0028    0.0000 F   0  0
    3.8176    0.5215    0.0000 O   0  0
  6  7  1  0
 11 14  1  0
 13 15  1  0
  2  4  2  0
 14 16  1  0
  7  8  2  0
 15 16  1  0
 11 17  2  0
 18 19  2  0
  8  9  1  0
  2  5  2  0
  9 10  2  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
  8 18  1  0
 10  3  1  0
  2  3  1  0
 21 22  2  0
 11  1  1  0
 22 23  1  0
  3  6  2  0
 23 24  2  0
  1 12  1  0
 24 25  1  0
  1  2  1  0
 25 26  2  0
 26 21  1  0
 12 13  1  0
 24 27  1  0
 14 28  1  0
M  END

><pIC50 value against TTDC00104>
6.42365864979421

><pIC50 value against TTDC00076>
6.07262963696098

$$$$

          11280715222D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9875    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9875    1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5875   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542    0.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8375   -1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.1167    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  8  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14 16  2  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 10 20  1  1     0  0
  5 21  1  1     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 14 15  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.18708664335714

><pIC50 value against TTDC00076>
9.09691001300806

$$$$

          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 TTDC00076>
7.95860731484177

$$$$

  SciTegic12011113542D

 50 55  0  0  0  0            999 V2000
    2.4610    0.7496    0.0000 C   0  0
    1.6486    0.6063    0.0000 N   0  0
    1.3664   -0.1689    0.0000 C   0  0
    1.8967   -0.8009    0.0000 C   0  0
    2.7092   -0.6576    0.0000 C   0  0
    2.9913    0.1176    0.0000 N   0  0
    2.7432    1.5248    0.0000 O   0  0
    0.5539   -0.3122    0.0000 O   0  0
    3.2395   -1.2896    0.0000 O   0  0
    2.2672   -1.8123    0.0000 N   0  0
    3.0844   -1.8909    0.0000 C   0  0
    3.5320   -2.5839    0.0000 C   0  0
    3.2729   -3.3623    0.0000 N   0  0
    2.4993   -3.6392    0.0000 C   0  0
    1.7848   -3.2267    0.0000 C   0  0
    1.6838   -2.3957    0.0000 C   0  0
    3.8562   -3.9456    0.0000 C   0  0
    4.6576   -3.7149    0.0000 C   0  0
    4.8576   -2.9190    0.0000 C   0  0
    5.6554   -2.6919    0.0000 C   0  0
    6.2387   -3.2753    0.0000 C   0  0
    6.0388   -4.0711    0.0000 C   0  0
    5.2410   -4.2982    0.0000 C   0  0
    3.6563   -4.7414    0.0000 O   0  0
    7.0365   -3.0482    0.0000 C   0  0
    5.8553   -1.8961    0.0000 S   0  0
    5.1415   -1.4801    0.0000 N   0  0
    5.1415   -0.6507    0.0000 C   0  0
    4.4308   -0.2405    0.0000 C   0  0
    4.4308    0.5889    0.0000 C   0  0
    5.1515    0.9904    0.0000 C   0  0
    5.8622    0.5802    0.0000 C   0  0
    5.8623   -0.2492    0.0000 C   0  0
    5.1515    1.8199    0.0000 O   0  0
    5.8722    2.2212    0.0000 C   0  0
    0.9679   -1.3371    0.0000 C   0  0
    0.2534   -0.9246    0.0000 C   0  0
   -0.4611   -1.3371    0.0000 C   0  0
   -0.4611   -2.1621    0.0000 C   0  0
    0.2534   -2.5746    0.0000 C   0  0
    0.9679   -2.1621    0.0000 C   0  0
   -1.1755   -2.5746    0.0000 O   0  0
   -1.8900   -2.1621    0.0000 C   0  0
   -1.8900   -1.3371    0.0000 C   0  0
   -2.6045   -0.9246    0.0000 C   0  0
   -3.3144   -1.3371    0.0000 C   0  0
   -3.3144   -2.1621    0.0000 C   0  0
   -2.6045   -2.5746    0.0000 C   0  0
    6.2625   -1.1792    0.0000 O   0  0
    6.6500   -2.1083    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 21 25  1  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 34 35  1  0
 31 34  1  0
 27 28  1  0
 20 26  1  0
 13 17  1  0
  4 10  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 43 48  2  0
 42 43  1  0
 39 42  1  0
  4 36  1  0
 26 49  2  0
  1  2  1  0
 26 50  2  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

  SciTegic05161214222D

 28 30  0  0  0  0            999 V2000
   -0.4167  -16.4042    0.0000 O   0  0
    0.3833  -16.6208    0.0000 S   0  0
    0.1710  -15.8197    0.0000 O   0  0
    1.6208  -18.7208    0.0000 O   0  0
    0.7958  -18.7208    0.0000 S   0  0
    1.2083  -19.4353    0.0000 O   0  0
    1.2087  -16.6252    0.0000 C   0  0
    0.1265  -17.4087    0.0000 C   0  0
    0.7955  -17.8958    0.0000 N   0  0
    1.4608  -17.4095    0.0000 C   0  0  2  0  0  0
    2.2454  -17.6645    0.0000 C   0  0
    2.4169  -18.4714    0.0000 O   0  0
    2.8586  -17.1125    0.0000 N   0  0
    3.6432  -17.3675    0.0000 O   0  0
    0.0823  -19.1340    0.0000 C   0  0
   -0.6321  -18.7206    0.0000 C   0  0
   -1.3456  -19.1331    0.0000 C   0  0
   -1.3453  -19.9590    0.0000 C   0  0
   -0.6254  -20.3706    0.0000 C   0  0
    0.0853  -19.9557    0.0000 C   0  0
   -2.0588  -20.3731    0.0000 O   0  0
   -2.7742  -19.9623    0.0000 C   0  0
   -2.7725  -19.1401    0.0000 C   0  0
   -3.4871  -18.7294    0.0000 C   0  0
   -4.2016  -19.1436    0.0000 C   0  0
   -4.1970  -19.9728    0.0000 C   0  0
   -3.4819  -20.3799    0.0000 C   0  0
   -4.9176  -18.7337    0.0000 Cl  0  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
 18 21  1  0
 10 11  1  1
 21 22  1  0
  7  2  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
  5  4  2  0
 24 25  2  0
 11 13  1  0
 25 26  1  0
  6  5  2  0
 26 27  2  0
 27 22  1  0
 13 14  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

          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 TTDC00076>
6.79588001734407

$$$$

          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 TTDC00076>
7.63827216398241

$$$$

  SciTegic12011113542D

 37 41  0  0  0  0            999 V2000
    2.9147   -2.6411    0.0000 C   0  0
    2.1395   -2.9233    0.0000 N   0  0
    1.5075   -2.3930    0.0000 C   0  0
    1.6508   -1.5805    0.0000 C   0  0
    2.4260   -1.2984    0.0000 C   0  0
    3.0580   -1.8287    0.0000 N   0  0
    3.5467   -3.1714    0.0000 O   0  0
    0.7323   -2.6752    0.0000 O   0  0
    2.5693   -0.4859    0.0000 O   0  0
    1.4645   -0.5243    0.0000 N   0  0
    0.6704   -0.3009    0.0000 C   0  0
    0.3409    0.4644    0.0000 C   0  0
    0.7534    1.1788    0.0000 N   0  0
    1.5569    1.3271    0.0000 C   0  0
    2.1755    0.7812    0.0000 C   0  0
    2.1344   -0.0427    0.0000 C   0  0
    0.2629    1.8537    0.0000 C   0  0
    0.6022    2.6057    0.0000 O   0  0
   -0.5580    1.7716    0.0000 C   0  0
   -1.0312    2.4546    0.0000 C   0  0
   -1.8561    2.4546    0.0000 C   0  0
   -2.0973    3.2507    0.0000 C   0  0
   -1.4215    3.7239    0.0000 C   0  0
   -0.7626    3.2274    0.0000 S   0  0
    0.5783   -1.5805    0.0000 C   0  0
    0.1658   -2.2950    0.0000 C   0  0
   -0.6592   -2.2950    0.0000 C   0  0
   -1.0717   -1.5805    0.0000 C   0  0
   -0.6592   -0.8660    0.0000 C   0  0
    0.1658   -0.8660    0.0000 C   0  0
   -1.8967   -1.5805    0.0000 O   0  0
   -2.3092   -2.2950    0.0000 C   0  0
   -1.8967   -3.0095    0.0000 C   0  0
   -2.3092   -3.7239    0.0000 C   0  0
   -3.1342   -3.7239    0.0000 C   0  0
   -3.5467   -3.0095    0.0000 C   0  0
   -3.1342   -2.2950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 24  1  0
 19 20  1  0
 13 17  1  0
  4 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 31 32  1  0
 28 31  1  0
  4 25  1  0
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00076>
7.29242982390206

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00076>
8.65757731917779

$$$$

  SciTegic04301217312D

 56 61  0  0  0  0            999 V2000
   25.3429   -3.7075    0.0000 S   0  0
   25.7582   -2.9946    0.0000 O   0  0
   24.9332   -2.9914    0.0000 O   0  0
   13.2954    1.7917    0.0000 C   0  0
   13.7079    1.0772    0.0000 N   0  0
   12.5833    3.0250    0.0000 N   0  0
   12.5833    2.2000    0.0000 C   0  0
   14.0074    2.2000    0.0000 C   0  0
   14.0074    3.0250    0.0000 N   0  0
   13.2954    3.4417    0.0000 C   0  0
   13.2954    4.2667    0.0000 O   0  0
   11.8695    1.7865    0.0000 O   0  0
   14.7212    1.7865    0.0000 O   0  0
   12.7244    1.1886    0.0000 C   0  0
   11.9162    1.3845    0.0000 C   0  0
   11.3455    0.7821    0.0000 C   0  0
   11.5822   -0.0149    0.0000 C   0  0
   12.3949   -0.2062    0.0000 C   0  0
   12.9620    0.3976    0.0000 C   0  0
   11.0159   -0.6148    0.0000 O   0  0
   11.2523   -1.4052    0.0000 C   0  0
   10.6822   -2.0017    0.0000 C   0  0
   10.9181   -2.7915    0.0000 C   0  0
   11.7215   -2.9826    0.0000 C   0  0
   12.2888   -2.3778    0.0000 C   0  0
   12.0501   -1.5903    0.0000 C   0  0
   13.2924    0.3605    0.0000 C   0  0
   13.7014   -0.3518    0.0000 C   0  0
   14.5267   -0.3561    0.0000 N   0  0
   14.9414    0.3583    0.0000 C   0  0
   14.5308    1.0768    0.0000 C   0  0
   14.9365   -1.0721    0.0000 C   0  0
   15.7615   -1.0752    0.0000 C   0  0
   16.1713   -1.7912    0.0000 O   0  0
   16.9963   -1.7943    0.0000 C   0  0
   17.4061   -2.5104    0.0000 C   0  0
   18.2311   -2.5135    0.0000 O   0  0
   18.6409   -3.2295    0.0000 C   0  0
   19.4659   -3.2326    0.0000 C   0  0
   19.8757   -3.9487    0.0000 O   0  0
   20.7007   -3.9518    0.0000 C   0  0
   21.1105   -4.6678    0.0000 C   0  0
   21.9355   -4.6709    0.0000 N   0  0
   22.4165   -5.3382    0.0000 N   0  0
   23.2021   -5.0862    0.0000 N   0  0
   23.2053   -4.2612    0.0000 C   0  0
   22.4216   -4.0034    0.0000 C   0  0
   23.8745   -3.7787    0.0000 C   0  0
   24.6269   -4.1171    0.0000 N   0  0
   26.0558   -4.1227    0.0000 C   0  0
   26.0482   -4.9469    0.0000 C   0  0
   26.7603   -5.3620    0.0000 C   0  0
   27.4773   -4.9522    0.0000 C   0  0
   27.4778   -4.1229    0.0000 C   0  0
   26.7652   -3.7115    0.0000 C   0  0
   28.1908   -5.3665    0.0000 F   0  0
  4 14  1  0
  6  7  1  0
 14 15  2  0
  6 10  1  0
  5 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 29 32  1  0
  7  4  1  0
 32 33  1  0
 16 17  2  0
 33 34  1  0
  4  8  1  0
 34 35  1  0
 17 18  1  0
 35 36  1  0
  8  9  1  0
 36 37  1  0
 18 19  2  0
 37 38  1  0
 19 14  1  0
 38 39  1  0
  9 10  1  0
 39 40  1  0
 17 20  1  0
 40 41  1  0
  1  3  2  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
 43 44  1  0
 10 11  2  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
  7 12  2  0
 46 48  1  0
 23 24  2  0
 48 49  1  0
 49  1  1  0
  1 50  1  0
 24 25  1  0
 50 51  2  0
  8 13  2  0
 51 52  1  0
 25 26  2  0
 52 53  2  0
 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

  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 TTDC00076>
8.45593195564972

$$$$

          11280715182D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          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 TTDC00076>
8.09691001300806

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.12901118623942

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
   -3.7956  -10.0011    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0812  -10.4136    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7956   -9.1761    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5101  -10.4136    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2246  -10.0011    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3666  -10.0011    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6521  -10.4136    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9377  -10.0011    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2291   -9.5793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5204  -10.7128    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3545   -9.2890    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6521  -11.2386    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3701  -11.6473    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3704  -12.4715    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6554  -12.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9385  -12.4679    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9417  -11.6451    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6540  -13.7084    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9533  -14.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9842  -14.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2842  -15.4032    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4442  -15.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4685  -14.1851    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2321  -13.7535    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0812  -11.2386    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7956  -11.6511    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7956  -12.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5101  -11.2386    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1456  -15.4486    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8517  -15.8587    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7211  -16.1561    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5774  -14.7457    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
  1  4  1  0     0  0
 22 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  1  0     0  0
 15 16  1  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.03621217265444

><pIC50 value against TTDC00076>
8.61978875828839

$$$$

  Mrv0541 04051115152D          

 23 22  0  0  0  0            999 V2000
    0.4242    0.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5044   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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 TTDC00076>
9.10237290870956

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -3.5250    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 10  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7 17  1  0     0  0
  8  7  3  0     0  0
  9  3  1  0     0  0
  3 10  1  6     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 12  2  0     0  0
 16  9  2  0     0  0
 17 22  2  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 27  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
 31 24  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 17 23  1  0     0  0
  5 15  1  0     0  0
 33 30  2  0     0  0
 24 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          03140815512D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    5.1696  -18.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8840  -19.0992    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1696  -17.8616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8840  -19.9242    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5986  -20.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1696  -20.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5986  -18.6867    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4551  -19.0992    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5986  -17.8616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3131  -19.0992    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0210  -19.5071    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0190  -20.3253    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7261  -20.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4344  -20.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4309  -19.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7233  -19.0984    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9009  -19.8139    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7321  -18.3886    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3131  -17.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0260  -17.8665    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7399  -17.4547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7404  -16.6288    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0209  -16.2164    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3099  -16.6306    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1497  -20.7348    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1516  -21.5598    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4544  -16.2153    0.0000 Br  0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.21324857785444

><pIC50 value against TTDC00076>
5.15926676538819

$$$$

          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
    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
    3.8625   -5.1292    0.0000 C   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
    4.3792   -3.6292    0.0000 O   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
    4.9000   -4.5292    0.0000 N   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
    4.2792   -5.5417    0.0000 C   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
    3.1875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.1167    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
    4.8500   -5.3875    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
    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 TTDC00076>
8.49485002168009

$$$$

          11280714462D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -1.5208   -1.6875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8083   -2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.6875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1458    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9458    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4208    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2417    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -0.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -6.6667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6417    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.4667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.7167    0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.1417    0.0708    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  2  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21  4  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 26  1  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 19 13  2  0     0  0
  7  9  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
6

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
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 TTDC00076>
7.85387196432176

$$$$

          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 TTDC00076>
8.09691001300806

$$$$

          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 TTDC00076>
8.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.32790214206428

><pIC50 value against TTDC00076>
8.63827216398241

$$$$

          11280714572D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    5.6292   -2.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -1.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9417    0.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -9.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 14  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 28  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 15  1  0     0  0
 31 19  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 38 36  1  0     0  0
 10 18  2  0     0  0
  7 19  1  0     0  0
 31 35  2  0     0  0
 23 29  2  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
5.63827216398241

$$$$

          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
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    4.8750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
    6.4250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 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
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 21 26  2  0     0  0
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 23  7  1  0     0  0
 24 25  1  0     0  0
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 26 24  1  0     0  0
 27 24  2  0     0  0
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  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 TTDC00076>
6.54060751224077

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   14.4042   -1.5792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.6375   -2.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0542   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0542   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6292   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9875   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4292   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
   15.9417   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9875    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5125   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5917   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.4042   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.0167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.5292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
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   17.0167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5792    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
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  8  7  1  0     0  0
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 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
  8 13  1  6     0  0
 14  1  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 24  2  0     0  0
 18  1  2  0     0  0
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 22 14  1  0     0  0
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 24 23  1  0     0  0
 25 22  2  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 15  1  0     0  0
 34 20  1  0     0  0
 35 32  1  0     0  0
 36 33  2  0     0  0
 37 36  1  0     0  0
 17 25  1  0     0  0
 10 20  1  0     0  0
  3  4  1  0     0  0
 37 34  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

  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
   -1.1624    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    5.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2094    1.2314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.2207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1163   -2.0505    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
    2.2657   -3.4717    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
    3.5711   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0  0  0  0
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 17 14  2  0  0  0  0
 18 15  1  1  0  0  0
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 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 TTDC00076>
8

$$$$

  SciTegic05161214222D

 25 27  0  0  0  0            999 V2000
   -0.4042    1.0875    0.0000 O   0  0
   -1.2292    1.0875    0.0000 S   0  0
   -0.8167    0.3730    0.0000 O   0  0
   -0.8163    3.1831    0.0000 C   0  0
   -1.6413    3.1836    0.0000 C   0  0
   -1.8985    2.3996    0.0000 C   0  0
   -1.2295    1.9125    0.0000 N   0  0
   -0.5642    2.3989    0.0000 C   0  0  2  0  0  0
    0.2204    2.1439    0.0000 C   0  0
    0.3919    1.3369    0.0000 O   0  0
    0.8336    2.6959    0.0000 N   0  0
    1.6182    2.4408    0.0000 O   0  0
   -1.9427    0.6743    0.0000 C   0  0
   -2.6571    1.0878    0.0000 C   0  0
   -3.3706    0.6753    0.0000 C   0  0
   -3.3703   -0.1506    0.0000 C   0  0
   -2.6504   -0.5623    0.0000 C   0  0
   -1.9397   -0.1474    0.0000 C   0  0
   -4.0813   -0.5651    0.0000 C   0  0
   -4.7970   -0.1525    0.0000 C   0  0
   -5.5100   -0.5660    0.0000 C   0  0
   -5.5086   -1.3919    0.0000 C   0  0
   -4.7881   -1.8025    0.0000 C   0  0
   -4.0780   -1.3867    0.0000 C   0  0
   -2.6836    2.1462    0.0000 O   0  0
  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  1
 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
  6 25  2  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00076>
5.72124639904717

$$$$

          11280715162D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.6667    0.1458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500    2.5958    0.0000 C   0  0  0  0  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  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  3  5  1  0     0  0
 11 14  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.54515513999149

><pIC50 value against TTDC00076>
6.34998404752816

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -2.7146    0.0000 C   0  0
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    1.5075   -2.4665    0.0000 C   0  0
    1.6508   -1.6540    0.0000 C   0  0
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    0.3409    0.3909    0.0000 C   0  0
    0.7534    1.1054    0.0000 N   0  0
    1.5569    1.2537    0.0000 C   0  0
    2.1755    0.7078    0.0000 C   0  0
    2.1344   -0.1162    0.0000 C   0  0
    0.2629    1.7803    0.0000 C   0  0
    0.6022    2.5322    0.0000 O   0  0
   -0.5580    1.6981    0.0000 C   0  0
   -1.0312    2.3739    0.0000 C   0  0
   -1.8531    2.3020    0.0000 C   0  0
   -2.3263    2.9778    0.0000 C   0  0
   -1.9776    3.7255    0.0000 C   0  0
   -1.1558    3.7974    0.0000 C   0  0
   -0.6826    3.1216    0.0000 C   0  0
    0.5783   -1.6540    0.0000 C   0  0
    0.1658   -2.3685    0.0000 C   0  0
   -0.6592   -2.3685    0.0000 C   0  0
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   -0.6592   -0.9395    0.0000 C   0  0
    0.1658   -0.9395    0.0000 C   0  0
   -1.8967   -1.6540    0.0000 O   0  0
   -2.3092   -2.3685    0.0000 C   0  0
   -1.8967   -3.0829    0.0000 C   0  0
   -2.3092   -3.7974    0.0000 C   0  0
   -3.1342   -3.7974    0.0000 C   0  0
   -3.5467   -3.0829    0.0000 C   0  0
   -3.1342   -2.3685    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 19 20  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00076>
7.11350927482752

$$$$

          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
    2.7750   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -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
    0.6292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDC00076>


$$$$

          05270816392D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   17.1304    1.0633    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1291    0.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8421   -0.1771    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5614    0.2363    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5582    1.0673    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8401    1.4762    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4155    1.4753    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7014    1.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9867    1.4741    0.0000 C   0  0  2  0  0  0           0  0  0
   14.9860    2.2990    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2726    1.0609    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5578    1.4729    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2733    0.2359    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8437    1.0597    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4149    2.3002    0.0000 S   0  0  3  0  0  0           0  0  0
   16.4078    3.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2399    2.3041    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5899    2.2957    0.0000 O   0  0  0  0  0  0           0  0  0
   19.2762   -0.1756    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9902    0.2376    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7027   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4163    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4160    1.0592    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6962    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9855    1.0560    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1295    1.4732    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  1  7  1  0     0  0
  7 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
 15 18  2  0     0  0
  8  9  1  0     0  0
  4 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  1     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00076>
8.10790539730952

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.6625   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4125   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1292   -2.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7917   -2.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1667   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1708   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  1  1  0     0  0
  6 10  1  1     0  0
 11  5  2  0     0  0
  7 12  1  6     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 21  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 28  2  0     0  0
 21 29  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 10  1  0     0  0
 25 31  1  0     0  0
 26 25  1  0     0  0
 27  5  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 11  1  0     0  0
 33 26  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 35 32  2  0     0  0
 17 20  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          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
    9.3042   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    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
   10.0125   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9125   -3.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 20  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  2  2  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18  5  1  0     0  0
 19 10  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  2  0     0  0
 24 21  2  0     0  0
 25  3  2  0     0  0
 26 22  2  0     0  0
 27  6  2  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 17  2  0     0  0
 31  4  1  0     0  0
 32  3  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 26  1  0     0  0
 36 14  1  0     0  0
 37 28  1  0     0  0
 38 42  1  0     0  0
 39 36  1  0     0  0
 40 21  1  0     0  0
 41 24  1  0     0  0
 42 39  1  0     0  0
 43 37  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 47  1  0     0  0
 49 46  1  0     0  0
 50 43  1  0     0  0
 51 44  2  0     0  0
 52 45  2  0     0  0
 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 TTDC00076>
8.15490195998574

$$$$

          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 TTDC00076>
7.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00076>
9.26760624017703

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

  SciTegic04301217312D

 55 60  0  0  0  0            999 V2000
   -3.9713    1.4000    0.0000 C   0  0
   -3.5588    0.6855    0.0000 N   0  0
   -4.6833    2.6333    0.0000 N   0  0
   -4.6833    1.8083    0.0000 C   0  0
   -3.2593    1.8083    0.0000 C   0  0
   -3.2593    2.6333    0.0000 N   0  0
   -3.9713    3.0500    0.0000 C   0  0
   -3.9713    3.8750    0.0000 O   0  0
   -5.3972    1.3948    0.0000 O   0  0
   -2.5454    1.3948    0.0000 O   0  0
   -4.5423    0.7970    0.0000 C   0  0
   -5.3505    0.9928    0.0000 C   0  0
   -5.9211    0.3904    0.0000 C   0  0
   -5.6844   -0.4066    0.0000 C   0  0
   -4.8718   -0.5978    0.0000 C   0  0
   -4.3047    0.0060    0.0000 C   0  0
   -6.2576   -1.0065    0.0000 O   0  0
   -6.0189   -1.7969    0.0000 C   0  0
   -6.5906   -2.3934    0.0000 C   0  0
   -6.3514   -3.1831    0.0000 C   0  0
   -5.5452   -3.3743    0.0000 C   0  0
   -4.9778   -2.7695    0.0000 C   0  0
   -5.2166   -1.9820    0.0000 C   0  0
   -3.9743   -0.0311    0.0000 C   0  0
   -3.5653   -0.7435    0.0000 C   0  0
   -2.7399   -0.7477    0.0000 N   0  0
   -2.3252   -0.0334    0.0000 C   0  0
   -2.7359    0.6852    0.0000 C   0  0
   -2.3301   -1.4638    0.0000 C   0  0
   -1.5051   -1.4669    0.0000 C   0  0
   -1.0953   -2.1829    0.0000 O   0  0
   -0.2703   -2.1860    0.0000 C   0  0
    0.1394   -2.9020    0.0000 C   0  0
    0.9644   -2.9052    0.0000 O   0  0
    1.3742   -3.6212    0.0000 C   0  0
    2.1992   -3.6243    0.0000 C   0  0
    2.6090   -4.3403    0.0000 O   0  0
    3.4340   -4.3435    0.0000 C   0  0
    3.8438   -5.0595    0.0000 C   0  0
    4.6688   -5.0626    0.0000 N   0  0
    5.1499   -5.7299    0.0000 N   0  0
    5.9355   -5.4779    0.0000 N   0  0
    5.9386   -4.6528    0.0000 C   0  0
    5.1549   -4.3951    0.0000 C   0  0
    6.6078   -4.1704    0.0000 C   0  0
    7.3602   -4.5087    0.0000 O   0  0
    8.0762   -4.0992    0.0000 C   0  0
    8.7891   -4.5144    0.0000 C   0  0
    8.0794   -3.2742    0.0000 O   0  0
    8.7816   -5.3386    0.0000 C   0  0
    9.4936   -5.7537    0.0000 C   0  0
   10.2107   -5.3439    0.0000 C   0  0
   10.2112   -4.5146    0.0000 C   0  0
    9.4985   -4.1032    0.0000 C   0  0
   10.9241   -5.7582    0.0000 F   0  0
  2 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
 40 41  1  0
  1  2  1  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 40  1  0
  3  7  1  0
 43 45  1  0
 21 22  1  0
 45 46  1  0
  1 11  1  0
 46 47  1  0
 22 23  2  0
 47 48  1  0
 23 18  1  0
 47 49  2  0
  2 24  1  0
 48 50  2  0
  4  1  1  0
 50 51  1  0
 11 12  2  0
 51 52  2  0
  1  5  1  0
 52 53  1  0
 12 13  1  0
 53 54  2  0
 54 48  1  0
  5  6  1  0
 52 55  1  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          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 TTDC00076>
8.43179827593301

$$$$

          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 TTDC00076>
8.72124639904717

$$$$

          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 TTDC00076>
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 TTDC00076>
5.30980391997149

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.65757731917779

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -3.5705  -17.2383    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3955  -17.2337    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8097  -17.9419    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4034  -18.6594    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5784  -18.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1597  -17.9512    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2814  -16.0007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5669  -16.4132    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.2814  -15.1757    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9960  -16.4132    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.7104  -16.0007    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8525  -16.0007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1380  -16.4132    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4235  -16.0007    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7150  -15.5791    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0063  -16.7126    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8402  -15.2888    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1380  -17.2383    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8563  -18.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1412  -18.8846    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4244  -18.4676    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4276  -17.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1399  -19.7081    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4392  -20.1436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4700  -20.9676    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7701  -21.4030    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0416  -21.0138    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0174  -20.1849    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7179  -19.7531    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8525  -17.6508    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6597  -21.4484    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 16  2  0     0  0
  1  6  1  0     0  0
 14 17  2  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00076>
7.67778070526608

$$$$

  SciTegic12011113542D

 32 35  0  0  0  0            999 V2000
    1.4019   -0.9133    0.0000 N   0  0
    2.2206   -1.0153    0.0000 C   0  0
    2.5416   -1.7753    0.0000 C   0  0
   -2.5083    0.4188    0.0000 C   0  0
   -2.3658   -0.3961    0.0000 C   0  0
   -1.5917   -0.6804    0.0000 C   0  0
   -0.9565   -0.1471    0.0000 C   0  0
   -1.1035    0.6702    0.0000 C   0  0
   -1.8790    0.9489    0.0000 C   0  0
   -2.0247    1.7610    0.0000 O   0  0
   -1.3927    2.2913    0.0000 C   0  0
   -0.6147    2.0069    0.0000 C   0  0
   -0.1268    3.3494    0.0000 C   0  0
   -0.9031    3.6313    0.0000 C   0  0
    0.0147    2.5363    0.0000 C   0  0
   -1.5378    3.1004    0.0000 C   0  0
   -1.4496   -1.4931    0.0000 C   0  0
   -2.2744   -1.4901    0.0000 C   0  0
   -2.6883   -2.2008    0.0000 N   0  0
   -2.2813   -2.9169    0.0000 C   0  0
   -1.4538   -2.9203    0.0000 N   0  0
   -1.0365   -2.2063    0.0000 C   0  0
   -0.2115   -2.2063    0.0000 O   0  0
   -2.6869   -0.7756    0.0000 O   0  0
   -2.6938   -3.6313    0.0000 O   0  0
   -0.4418   -1.1261    0.0000 N   0  0
    0.1691   -1.7134    0.0000 C   0  0
    0.9650   -1.5951    0.0000 C   0  0
   -0.3536   -0.3009    0.0000 C   0  0
    0.3469    0.1277    0.0000 C   0  0
    1.1523   -0.1650    0.0000 C   0  0
    2.6938   -0.3395    0.0000 O   0  0
 14 16  2  0
 17 18  1  0
  8  9  2  0
  9  4  1  0
  2  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 17  1  0
 11 12  2  0
 22 23  2  0
  1  2  1  0
 18 24  2  0
 13 14  1  0
 20 25  2  0
  6  7  2  0
 17 26  1  0
  7  8  1  0
  4  5  2  0
 11 16  1  0
 12 15  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 30 31  1  0
 31  1  1  0
  1 28  1  0
 29 30  1  0
 15 13  2  0
  2 32  2  0
M  END

><pIC50 value against TTDC00104>
8.53760200210104

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDC00076>
9.11918640771921

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
   -2.1979    0.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3727    0.4147    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7891    1.1291    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3727   -0.4106    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6599   -0.8170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0488   -0.4106    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0488    0.4147    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6599    0.8336    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7638   -0.8220    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7630   -1.6467    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0455   -2.0573    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0431   -2.8782    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7556   -3.2927    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4724   -2.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4764   -2.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7540   -4.1132    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0353   -4.5242    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0315   -5.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7455   -5.7631    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4649   -5.3513    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4653   -4.5282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7669    0.8284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4810    0.4116    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7693    1.6536    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4858    2.0621    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4748   -0.4113    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1752   -5.7633    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  1  3  1  0     0  0
 18 19  2  0     0  0
  6  9  1  1     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 13 16  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  2  1  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
  7 22  1  6     0  0
  3  2  1  0     0  0
 24 25  1  0     0  0
  2  4  1  0     0  0
  9 26  2  0     0  0
  2  8  1  0     0  0
 20 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.40782324260413

><pIC50 value against TTDC00076>
6.21896306137887

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  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 TTDC00076>
9.11350927482752

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    5.0189  -25.3922    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1938  -25.3877    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7797  -26.0959    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1859  -26.8133    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0109  -26.8178    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4297  -26.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3079  -24.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0224  -24.5672    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3079  -23.3296    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5934  -24.5672    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8789  -24.1547    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7368  -24.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4513  -24.5672    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1659  -24.1547    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8743  -23.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5831  -24.8665    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7491  -23.4427    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4513  -25.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7331  -26.6252    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4481  -27.0385    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1650  -26.6216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1618  -25.7986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4494  -27.8621    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1502  -28.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1194  -29.1215    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8192  -29.5569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5477  -29.1677    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5720  -28.3388    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8714  -27.9071    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7368  -25.8047    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2490  -29.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4187  -27.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9547  -26.0902    0.0000 C   0  0  0  0  0  0           0  0  0
 14 17  2  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
  5 32  1  1     0  0
  1  6  1  0     0  0
  3 33  1  1     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
9.16749108729376

$$$$

          11280715462D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    2.1042   -1.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5917   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3667    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3750    0.7833    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0792    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 29  1  0     0  0
 15 18  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 13  1  0     0  0
 19 27  2  0     0  0
 20  8  2  0     0  0
 21 19  1  0     0  0
 22 11  2  0     0  0
 23 15  2  0     0  0
 24 12  1  0     0  0
 25 12  2  0     0  0
  6 26  1  1     0  0
 27 25  1  0     0  0
 28 24  2  0     0  0
 29 35  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 11  1  0     0  0
 33 15  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36  9  1  0     0  0
 37 10  2  0     0  0
 38 36  2  0     0  0
 39 18  1  0     0  0
 40 26  1  0     0  0
 41 26  1  0     0  0
 19 28  1  0     0  0
 34 29  2  0     0  0
  5  9  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79860287567955

><pIC50 value against TTDC00076>
5.60205999132796

$$$$

  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
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   -4.0646  -16.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4861  -15.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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 
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 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
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 17 20  1  0  0  0  0 
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 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 TTDC00076>
6.23210238398191

$$$$

  SciTegic11161111432D

 29 31  0  0  0  0            999 V2000
    7.2678   -2.6575    0.0000 S   0  0
    6.8091   -3.3441    0.0000 C   0  0
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    8.9910  -11.0830    0.0000 C   0  0
    8.6703  -11.8431    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  4  6  1  6
  8  9  1  0
 11 12  2  0
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 16 17  3  0
 18 19  1  0
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 21 24  1  0
 17 18  1  0
 14 16  1  0
  3 10  1  0
 10 25  2  0
  1  2  1  0
 10 26  2  0
 24 27  1  0
  2  3  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          05270816392D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.0089  -17.9945    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1839  -17.9900    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7697  -18.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1759  -19.4156    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0010  -19.4202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4197  -18.7075    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2979  -16.7570    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2979  -15.9320    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.8689  -16.7570    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.2390  -22.2046    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9452  -22.6146    0.0000 F   0  0  0  0  0  0           0  0  0
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   10.6709  -21.5016    0.0000 F   0  0  0  0  0  0           0  0  0
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    5.4697  -20.5455    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0463  -19.7107    0.0000 O   0  0  0  0  0  0           0  0  0
 30 19  1  0     0  0
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 19 20  2  0     0  0
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 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
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 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
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  7  9  2  0     0  0
  4 35  1  0     0  0
 13 18  1  0     0  0
 35 36  1  0     0  0
 18 30  2  0     0  0
 35 37  2  0     0  0
  2  3  1  0     0  0
 35 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.00436480540245

><pIC50 value against TTDC00076>
8.49485002168009

$$$$

  SciTegic01161211243D

 34 36  0  0  0  0            999 V2000
   -2.6372  -19.3381    0.0000 C   0  0
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   -1.2092  -19.3341    0.0000 C   0  0
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   -2.6456  -27.5840    0.0000 Cl  0  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
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 14 22  1  0
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 12  7  1  0
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 28 29  2  0
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 30 31  2  0
 13 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  2  0
 33 28  1  0
 13 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00076>
5.95860731484178

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   13.9667    2.0750    0.0000 C   0  0
   13.2500    1.6667    0.0000 C   0  0
   13.2453    0.8464    0.0000 C   0  0
   13.9556    0.4283    0.0000 O   0  0
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   20.3891    0.8313    0.0000 C   0  0
 13 18  1  0
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 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
7.05551732784983

><pIC50 value against TTDC00076>
5.54363396687096

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
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 33 30  1  0     0  0
 34 27  2  0     0  0
 35 36  1  0     0  0
 36 28  2  0     0  0
 37 34  1  0     0  0
 14  4  1  0     0  0
 35 29  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13667713987954

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
   -1.4841    0.2842    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6591    0.2860    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0753    1.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6591   -0.5390    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0534   -0.9452    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7618   -0.5390    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7618    0.2860    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0534    0.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4765   -0.9502    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4758   -1.7746    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7585   -2.1850    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7561   -3.0057    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4684   -3.4200    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1848   -3.0116    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1890   -2.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.2401    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7484   -4.6510    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7445   -5.4752    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4582   -5.8895    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1773   -5.4778    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1777   -4.6549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4797    0.6995    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1934    0.2829    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4821    1.5245    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8879   -5.8888    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1983    1.9329    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1873   -0.5397    0.0000 O   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  1  3  1  0     0  0
 18 19  2  0     0  0
  6  9  1  1     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 13 16  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  2  1  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
  7 22  1  6     0  0
  3  2  1  0     0  0
 20 25  1  0     0  0
  2  4  1  0     0  0
 24 26  1  0     0  0
  2  8  1  0     0  0
  9 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20065945054642

><pIC50 value against TTDC00076>
5.89688074645429

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   -3.4958    0.5625    0.0000 C   0  0
   -4.2125    0.1542    0.0000 C   0  0
   -4.2172   -0.6661    0.0000 C   0  0
   -3.5069   -1.0842    0.0000 O   0  0
   -2.7902   -0.6759    0.0000 C   0  0
   -2.7838    0.1506    0.0000 C   0  0
   -2.0639    0.5625    0.0000 C   0  0
   -2.0651   -0.2648    0.0000 C   0  0
   -1.3503   -0.6777    0.0000 C   0  0
   -0.6338   -0.2644    0.0000 C   0  0
   -0.6367    0.5662    0.0000 C   0  0
   -1.3521    0.9753    0.0000 C   0  0
    0.0790   -0.6795    0.0000 N   0  0
    0.0783   -1.5055    0.0000 C   0  0
    0.7893   -1.9167    0.0000 C   0  0
    1.5055   -1.5066    0.0000 N   0  0
    1.5062   -0.6807    0.0000 C   0  0
    0.7907   -0.2648    0.0000 C   0  0
    2.2153   -1.9166    0.0000 C   0  0
    2.2121   -2.7427    0.0000 C   0  0
    2.9248   -3.1567    0.0000 C   0  0
    3.6412   -2.7458    0.0000 C   0  0
    3.6403   -1.9165    0.0000 C   0  0
    2.9270   -1.5062    0.0000 C   0  0
   -2.7785    0.9749    0.0000 S   0  0
   -4.2074    0.9745    0.0000 C   0  0
   -4.9218    0.5619    0.0000 N   0  0
   -4.2076    1.7995    0.0000 O   0  0
   -5.6364    0.9742    0.0000 O   0  0
   -3.3667    1.5625    0.0000 O   0  0
   -2.1958    1.5625    0.0000 O   0  0
    4.3553   -3.1589    0.0000 C   0  0
    4.3545   -3.9839    0.0000 F   0  0
    5.0701   -2.7470    0.0000 F   0  0
    5.0667   -3.5708    0.0000 F   0  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
7.91721462968355

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    7.6080  -24.2355    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0879  -23.5670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5946  -22.8951    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8232  -23.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1116  -22.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3973  -23.1567    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3986  -23.9796    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1142  -24.3880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8244  -23.9774    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8436  -22.1084    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6493  -21.9308    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8984  -21.1442    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2061  -22.5397    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9571  -23.3263    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0118  -22.3620    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3416  -20.5353    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7507  -19.9475    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9372  -19.9642    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7522  -21.1126    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7300  -20.1963    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3253  -19.6261    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1288  -18.8238    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3316  -18.5950    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7397  -19.1668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7235  -18.2521    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5257  -17.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1204  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7330  -17.2219    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9110  -17.1093    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5055  -16.5383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3078  -15.7363    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5105  -15.5085    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9194  -16.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9019  -15.1637    0.0000 Br  0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 16 17  2  0     0  0
  6  7  1  0     0  0
 16 18  1  0     0  0
  7  8  2  0     0  0
 16 19  2  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  1  2  1  0     0  0
 20 21  1  0     0  0
  3 10  1  0     0  0
 21 22  2  0     0  0
  2  3  2  0     0  0
 22 23  1  0     0  0
 11 10  1  6     0  0
 23 24  2  0     0  0
 24 18  1  0     0  0
  3  4  1  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  9  1  1  0     0  0
 26 27  1  0     0  0
 11 13  1  0     0  0
 26 28  2  0     0  0
 27 29  2  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  4  9  2  0     0  0
 30 31  2  0     0  0
 13 15  1  0     0  0
 31 32  1  0     0  0
  4  5  1  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
 12 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00076>
8.56863623584101

$$$$

          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 TTDC00076>
8.79588001734407

$$$$

  SciTegic01311317052D

 30 33  0  0  1  0            999 V2000
    0.8351   -1.5723    0.0000 C   0  0
    0.0450   -1.3473    0.0000 O   0  0
    1.0354   -2.3692    0.0000 O   0  0
   -0.7056    0.4796    0.0000 C   0  0
    0.1203    0.4815    0.0000 C   0  0
   -0.2964    1.1965    0.0000 C   0  0
    0.8338   -0.7514    0.0000 N   0  0
    1.5432   -0.3445    0.0000 C   0  0  1  0  0  0
    1.5432    0.4815    0.0000 C   0  0  2  0  0  0
    0.8338    0.9008    0.0000 C   0  0
    2.2588   -0.7563    0.0000 C   0  0
    2.2619    0.8955    0.0000 C   0  0
    2.9767    0.4784    0.0000 O   0  0
    2.2643    1.7216    0.0000 N   0  0
    2.9815    2.1304    0.0000 O   0  0
    2.2630   -1.5810    0.0000 N   0  0
    2.9762   -0.3416    0.0000 O   0  0
    1.5482   -1.9953    0.0000 C   0  0
    1.5504   -2.8164    0.0000 C   0  0
    2.2648   -3.2291    0.0000 C   0  0
    2.9788   -2.8142    0.0000 C   0  0
    2.9782   -1.9870    0.0000 C   0  0
    2.2687   -4.0482    0.0000 C   0  0
    1.5558   -4.4595    0.0000 C   0  0
    1.5565   -5.2806    0.0000 C   0  0
    2.2694   -5.6914    0.0000 C   0  0
    2.9830   -5.2751    0.0000 C   0  0
    2.9788   -4.4554    0.0000 C   0  0
    0.1248   -0.3386    0.0000 C   0  0
   -0.5452   -1.9192    0.0000 C   0  0
  6  5  1  0
 14 15  1  0
  4  6  1  0
 11 16  1  0
 11 17  2  0
 16 18  1  0
  5 10  1  0
 29  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 16 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  1  2  1  0
  8 11  1  1
 23 24  2  0
  1  3  2  0
 24 25  1  0
  5 29  1  0
 25 26  2  0
  5  4  1  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
 28 23  1  0
 20 23  1  0
  7  1  1  0
 12 14  1  0
  9 12  1  6
  2 30  1  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00076>
6.36855623098683

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.4648   -1.1416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3554   -1.1350    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8693   -1.8553    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0716    0.9119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2450    0.9138    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6620    1.6293    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4689   -0.3198    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1787    0.0872    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1787    0.9138    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4689    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8947   -0.3249    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8979    1.3281    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6131    0.9106    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9003    2.1546    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6179    2.5637    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8989   -1.1501    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6127    0.0902    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1837   -1.5647    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1859   -2.3863    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9008   -2.7991    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6152   -2.3841    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6147   -1.5563    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9046   -3.6188    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1914   -4.0303    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1921   -4.8521    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9053   -5.2632    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6194   -4.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6152   -4.0263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2405    0.0932    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7724   -1.8439    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5915   -1.8396    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6064   -3.2624    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7830   -3.2709    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3617   -2.5617    0.0000 C   0  0  0  0  0  0           0  0  0
 11 17  2  0     0  0
 16 18  1  0     0  0
  5 10  1  0     0  0
 29  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 16 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  1  2  1  0     0  0
  8 11  1  1     0  0
 23 24  2  0     0  0
  1  3  2  0     0  0
 24 25  1  0     0  0
  5 29  1  0     0  0
 25 26  2  0     0  0
  5  4  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 20 23  1  0     0  0
 12 14  1  0     0  0
  7  1  1  0     0  0
  9 12  1  6     0  0
  2 30  1  0     0  0
 30 31  1  0     0  0
  6  5  1  0     0  0
 14 15  1  0     0  0
  4  6  1  0     0  0
 11 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00076>
5.58120170940965

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    1.5042   -0.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9292   -0.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4292   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -0.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2125    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  6     0  0
  7  9  1  1     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 10 13  1  6     0  0
 14  8  1  0     0  0
 15 20  2  0     0  0
 16  9  2  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 24  2  0     0  0
 20 25  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  2  0     0  0
 31 26  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  4  5  2  0     0  0
 10 17  1  0     0  0
 30 31  1  0     0  0
 15 19  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.42021640338319

$$$$

          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 TTDC00076>
8.52287874528034

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00076>
6.43179827593301

$$$$

          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 TTDC00076>
7.79588001734407

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
6.51712641639125

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
   -0.5580    2.3307    0.0000 C   0  0
   -0.8973    1.5787    0.0000 C   0  0
   -1.7182    1.4966    0.0000 C   0  0
   -2.1998    2.1664    0.0000 C   0  0
   -1.8605    2.9184    0.0000 C   0  0
   -1.0396    3.0005    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -3.0207    2.0843    0.0000 C   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0042   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4667   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -0.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2500   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -1.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0417   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
   11.5042   -0.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.5542    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  1  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14 10  1  0     0  0
 15 24  1  0     0  0
 16 14  2  0     0  0
 17 25  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  3  1  0     0  0
 24 31  2  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
 27 10  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  7  1  0     0  0
 35  8  1  0     0  0
 36 34  2  0     0  0
 37 35  2  0     0  0
  7  8  2  0     0  0
 37 36  1  0     0  0
 29 25  2  0     0  0
 24 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.02227639471115

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          05270816392D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.3060  -11.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3060  -12.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0145  -12.8983    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7271  -12.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7271  -11.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0145  -11.2482    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5898  -11.2544    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5873  -10.4294    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1290  -10.0211    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1313   -9.1960    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8428  -10.4336    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5916  -12.9035    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4434  -11.2544    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1573  -11.6711    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5591  -10.0251    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1549  -12.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4416  -12.9035    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8736  -11.2586    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8759  -10.4336    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
  3  4  1  0     0  0
  9 11  1  0     0  0
  4  5  2  0     0  0
  2 12  2  0     0  0
  5  6  1  0     0  0
  5 13  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 11 15  1  0     0  0
  1  2  1  0     0  0
 14 16  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
  4 17  1  0     0  0
  1  6  2  0     0  0
 14 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22914798835786

><pIC50 value against TTDC00076>
5.24718356881173

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.8738   -8.4086    0.0000 C   0  0
    8.1576   -8.8201    0.0000 C   0  0
    8.1558   -9.6415    0.0000 C   0  0
    8.8686  -10.0577    0.0000 N   0  0
    9.5848   -9.6462    0.0000 C   0  0
    9.5882   -8.8186    0.0000 C   0  0
    9.5882   -7.9960    0.0000 S   0  0
   10.0005   -7.2814    0.0000 O   0  0
    9.1755   -7.2816    0.0000 O   0  0
   10.3027   -8.4083    0.0000 C   0  0
   10.3016   -9.2357    0.0000 C   0  0
   11.0164   -9.6485    0.0000 C   0  0
   11.7328   -9.2352    0.0000 C   0  0
   11.7300   -8.4047    0.0000 C   0  0
   11.0146   -7.9955    0.0000 C   0  0
   12.4480   -9.6466    0.0000 O   0  0
    8.1592   -7.9963    0.0000 C   0  0
    8.1590   -7.1713    0.0000 O   0  0
    7.4449   -8.4090    0.0000 N   0  0
    6.7303   -7.9966    0.0000 O   0  0
   13.1618   -9.2329    0.0000 C   0  0
   13.8735   -9.6448    0.0000 C   0  0
   13.8659   -7.9947    0.0000 C   0  0
   13.1555   -8.4100    0.0000 C   0  0
   14.5831   -8.4040    0.0000 C   0  0
   14.5897   -9.2279    0.0000 C   0  0
   15.2948   -7.9869    0.0000 O   0  0
    8.8656  -10.8827    0.0000 C   0  0
   16.0120   -8.3947    0.0000 C   0  0
   16.7237   -7.9775    0.0000 F   0  0
   16.0174   -9.2196    0.0000 F   0  0
   16.7208   -8.8042    0.0000 F   0  0
    9.5786  -11.2977    0.0000 C   0  0
    8.1497  -11.2926    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
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
10

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
   12.8533   -3.4781    0.0000 O   0  0
   13.2702   -4.1955    0.0000 S   0  0
   13.6830   -3.4756    0.0000 O   0  0
   11.1354   -5.4400    0.0000 C   0  0
   11.8496   -5.8531    0.0000 C   0  0
   12.5630   -5.4388    0.0000 C   0  0
   12.5610   -4.6122    0.0000 C   0  0
   11.8396   -4.2016    0.0000 C   0  0
   11.1291   -4.6183    0.0000 C   0  0
   13.9912   -4.6059    0.0000 N   0  0
   14.7038   -4.1889    0.0000 C   0  0  2  0  0  0
   14.6392   -3.3704    0.0000 C   0  0
   15.2413   -2.8025    0.0000 C   0  0
   15.3916   -4.6511    0.0000 C   0  0
   16.0580   -2.9157    0.0000 C   0  0
   16.1800   -4.4008    0.0000 N   0  0
   16.4735   -3.6280    0.0000 C   0  0
   15.2745   -5.4685    0.0000 O   0  0
   16.7474   -5.0007    0.0000 O   0  0
   10.4223   -5.8542    0.0000 C   0  0
    9.7054   -5.4420    0.0000 C   0  0
    8.9923   -5.8566    0.0000 C   0  0
    8.9946   -6.6832    0.0000 C   0  0
    9.7161   -7.0935    0.0000 C   0  0
   10.4264   -6.6765    0.0000 C   0  0
    8.2815   -7.0995    0.0000 Cl  0  0
 12 13  1  0
  2  1  2  0
 11 14  1  0
  7  8  1  0
 13 15  2  0
  4  5  2  0
 14 16  1  0
  8  9  2  0
 15 17  1  0
 16 17  1  0
  9  4  1  0
 14 18  2  0
  7  2  1  0
 16 19  1  0
  3  2  2  0
  2 10  1  0
 20 21  2  0
  5  6  1  0
 21 22  1  0
 11 10  1  6
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  4 20  1  0
  6  7  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00076>
5.82217502813532

$$$$

  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 
 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 
 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 TTDC00076>
6.08249449044745

$$$$

          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 TTDC00076>
7.67778070526608

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   15.6183   -8.3049    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6170   -9.1324    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3300   -9.5454    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0493   -9.1320    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0461   -8.3008    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3280   -7.8921    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3286  -10.3704    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0423  -10.7841    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0366  -11.6063    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7496  -12.0199    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4657  -11.6085    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4645  -10.7793    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7509  -10.3695    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3240   -7.0671    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0366   -6.6513    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6077   -6.6579    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8952   -7.0738    0.0000 C   0  0  2  0  0  0           0  0  0
   17.7464   -6.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4538   -7.3630    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6205   -5.9389    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1801  -12.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1788   -6.6646    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4663   -7.0804    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1750   -5.8396    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7499   -6.6713    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8990   -7.8988    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1865   -8.3146    0.0000 C   0  0  0  0  0  0           0  0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  1     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.99139982823808

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00076>
8.92081875395237

$$$$

          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 TTDC00076>
8.36653154442041

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.4875   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -1.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5250   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    1.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 14  2  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
 15  7  1  0     0  0
 27 28  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.0395292224657

><pIC50 value against TTDC00076>
5.50723961097316

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDC00076>
7

$$$$

          11280714572D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.7250   -2.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3250   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -2.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3292   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9625   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -7.1875    0.0000 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  6  3  0     0  0
  9  2  2  0     0  0
 10  4  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  8  1  0     0  0
  4 16  1  1     0  0
 17 18  1  0     0  0
 18 23  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  7 13  2  0     0  0
 18 24  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00076>
6.58502665202918

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    3.0622   -2.0820    0.0000 C   0  0
    2.2869   -2.3642    0.0000 N   0  0
    1.6550   -1.8339    0.0000 C   0  0
    1.7982   -1.0214    0.0000 C   0  0
    2.5735   -0.7392    0.0000 C   0  0
    3.2054   -1.2695    0.0000 N   0  0
    3.6942   -2.6123    0.0000 O   0  0
    0.8797   -2.1160    0.0000 O   0  0
    2.7167    0.0732    0.0000 O   0  0
    1.6120    0.0348    0.0000 N   0  0
    0.8178    0.2582    0.0000 C   0  0
    0.4884    1.0235    0.0000 C   0  0
    0.9009    1.7380    0.0000 N   0  0
    1.7044    1.8862    0.0000 C   0  0
    2.3230    1.3404    0.0000 C   0  0
    2.2818    0.5164    0.0000 C   0  0
    0.4103    2.4128    0.0000 C   0  0
   -0.4106    2.3307    0.0000 C   0  0
   -0.7499    1.5787    0.0000 C   0  0
   -1.5708    1.4966    0.0000 C   0  0
   -2.0524    2.1664    0.0000 C   0  0
   -1.7131    2.9184    0.0000 C   0  0
   -0.8922    3.0005    0.0000 C   0  0
    0.7496    3.1648    0.0000 O   0  0
   -2.8733    2.0843    0.0000 C   0  0
   -3.6942    2.0021    0.0000 N   0  0
    0.7257   -1.0214    0.0000 C   0  0
    0.3132   -1.7359    0.0000 C   0  0
   -0.5118   -1.7359    0.0000 C   0  0
   -0.9243   -1.0214    0.0000 C   0  0
   -0.5118   -0.3069    0.0000 C   0  0
    0.3132   -0.3069    0.0000 C   0  0
   -1.7493   -1.0214    0.0000 O   0  0
   -2.1618   -1.7359    0.0000 C   0  0
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   -2.9868   -3.1648    0.0000 C   0  0
   -3.3993   -2.4504    0.0000 C   0  0
   -2.9868   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  3  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
8.0087739243075

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

          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
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    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
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    6.3500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00076>
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
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    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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 TTDC00076>
7.39794000867204

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
   -0.4625   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1657    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.5682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6732    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 17  8  1  0  0  0  0
 13  9  2  0  0  0  0
 12  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 33  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.36653154442041

><pIC50 value against TTDC00076>
6.51004152057517

$$$$

          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
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    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 TTDC00076>
7.61978875828839

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   12.3702   -4.9272    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0847   -5.3397    0.0000 C   0  0  1  0  0  0           0  0  0
   12.3702   -4.1022    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0847   -6.1648    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7991   -6.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3702   -6.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7991   -4.9272    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6556   -5.3397    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9412   -4.9272    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7991   -4.1022    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5136   -5.3397    0.0000 S   0  0  3  0  0  0           0  0  0
   15.2216   -5.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2195   -6.5658    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9267   -6.9736    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6349   -6.5644    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6316   -5.7431    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9238   -5.3390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1014   -6.0543    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9327   -4.6290    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5136   -3.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2265   -4.1071    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406   -3.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9410   -2.8693    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2215   -2.4570    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5104   -2.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3504   -6.9754    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00076>
6.3829996588791

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
   -2.3483   -8.1722    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3495   -8.9999    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6366   -9.4128    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9172   -8.9993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9204   -8.1682    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6386   -7.7595    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6379  -10.2378    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9241  -10.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9299  -11.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2169  -11.8874    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4993  -11.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4980  -10.6467    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2156  -10.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6424   -6.9345    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9299   -6.5185    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.3588   -6.5252    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0714   -6.9411    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2200   -6.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5126   -7.2304    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3461   -5.8063    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2137  -11.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7878   -6.5320    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5003   -6.9478    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7917   -5.7069    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2168   -6.5386    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0675   -7.7661    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4980   -6.5069    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4996   -7.3302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -7.7366    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9287   -7.3179    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9189   -6.4886    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2011   -6.0861    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
  6 14  1  0     0  0
 29 30  2  0     0  0
  3  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46344155742847

><pIC50 value against TTDC00076>
7.26760624017703

$$$$

  SciTegic01161211243D

 37 39  0  0  0  0            999 V2000
    4.1005  -11.7791    0.0000 C   0  0
    4.0993  -12.6068    0.0000 C   0  0
    4.8122  -13.0196    0.0000 C   0  0
    5.5316  -12.6062    0.0000 C   0  0
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    4.8102  -11.3663    0.0000 C   0  0
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    3.9814  -10.5513    0.0000 O   0  0
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    5.5019   -8.4681    0.0000 C   0  0
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    3.3698   -9.7252    0.0000 C   0  0
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    3.3774  -10.5502    0.0000 C   0  0
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    4.8039  -18.7836    0.0000 C   0  0
    5.5188  -19.1971    0.0000 C   0  0
    6.2358  -18.7804    0.0000 C   0  0
    6.2329  -17.9575    0.0000 C   0  0
    5.5197  -20.0221    0.0000 Cl  0  0
  7  9  2  0
  8 19  1  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 11  8  1  6
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
  3 23  1  0
 12 14  1  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  1  0
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  3  4  2  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 13 17  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
8.01772876696043

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

  SciTegic05161214222D

 27 29  0  0  0  0            999 V2000
    6.6667   -6.1833    0.0000 O   0  0
    5.8417   -6.1833    0.0000 S   0  0
    6.2542   -6.8978    0.0000 O   0  0
    6.2545   -4.0877    0.0000 C   0  0
    5.4295   -4.0872    0.0000 S   0  0
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    3.7006   -7.4215    0.0000 C   0  0
    4.4205   -7.8331    0.0000 C   0  0
    5.1311   -7.4182    0.0000 C   0  0
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    2.2716   -7.4248    0.0000 C   0  0
    2.2733   -6.6026    0.0000 C   0  0
    1.5587   -6.1919    0.0000 C   0  0
    0.8442   -6.6061    0.0000 C   0  0
    0.8488   -7.4353    0.0000 C   0  0
    1.5639   -7.8424    0.0000 C   0  0
    0.1282   -6.1962    0.0000 O   0  0
    0.1252   -5.3712    0.0000 C   0  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
  2 13  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   -1.5945  -25.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5945  -26.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8803  -26.7031    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1614  -26.2907    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1614  -25.4615    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8803  -25.0445    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5991  -24.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1700  -24.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1779  -23.8005    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1833  -22.9735    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0025  -23.8073    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6468  -23.7964    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6013  -23.8074    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3121  -25.0464    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0275  -24.6361    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.1919  -21.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9079  -21.7438    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8993  -22.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1984  -20.4963    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125  -20.0784    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5061  -19.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4995  -18.4282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4928  -17.6036    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8814  -27.5278    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8888  -28.3480    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0566  -27.5322    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7061  -27.5281    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6069  -28.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6144  -29.5785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3324  -29.9843    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
 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  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

  SciTegic04301217312D

 57 62  0  0  0  0            999 V2000
    4.8346  -12.5283    0.0000 S   0  0
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    4.4249  -11.8122    0.0000 O   0  0
   -7.2204   -7.0292    0.0000 C   0  0
   -6.8079   -7.7436    0.0000 N   0  0
   -7.9250   -5.7958    0.0000 N   0  0
   -7.9250   -6.6208    0.0000 C   0  0
   -6.5074   -6.6208    0.0000 C   0  0
   -6.5074   -5.7958    0.0000 N   0  0
   -7.2204   -5.3792    0.0000 C   0  0
   -7.2204   -4.5542    0.0000 O   0  0
   -8.6445   -7.0344    0.0000 O   0  0
   -5.7871   -7.0344    0.0000 O   0  0
   -7.7911   -7.6322    0.0000 C   0  0
   -8.5995   -7.4364    0.0000 C   0  0
   -9.1705   -8.0387    0.0000 C   0  0
   -8.9322   -8.8357    0.0000 C   0  0
   -8.1199   -9.0270    0.0000 C   0  0
   -7.5537   -8.4232    0.0000 C   0  0
   -9.4992   -9.4356    0.0000 O   0  0
   -9.2606  -10.2261    0.0000 C   0  0
   -9.8322  -10.8225    0.0000 C   0  0
   -9.5931  -11.6123    0.0000 C   0  0
   -8.7882  -11.8035    0.0000 C   0  0
   -8.2222  -11.1986    0.0000 C   0  0
   -8.4584  -10.4112    0.0000 C   0  0
   -7.2174   -8.4603    0.0000 C   0  0
   -6.8097   -9.1726    0.0000 C   0  0
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   -5.5718   -9.8929    0.0000 C   0  0
   -4.7468   -9.8960    0.0000 C   0  0
   -4.3370  -10.6121    0.0000 O   0  0
   -3.5120  -10.6152    0.0000 C   0  0
   -3.1022  -11.3312    0.0000 C   0  0
   -2.2772  -11.3343    0.0000 O   0  0
   -1.8674  -12.0504    0.0000 C   0  0
   -1.0424  -12.0535    0.0000 C   0  0
   -0.6326  -12.7695    0.0000 O   0  0
    0.1924  -12.7726    0.0000 C   0  0
    0.6021  -13.4886    0.0000 C   0  0
    1.4271  -13.4918    0.0000 N   0  0
    1.9082  -14.1590    0.0000 N   0  0
    2.6938  -13.9070    0.0000 N   0  0
    2.6969  -13.0820    0.0000 C   0  0
    1.9133  -12.8242    0.0000 C   0  0
    3.3661  -12.5995    0.0000 C   0  0
    4.1186  -12.9379    0.0000 N   0  0
    5.5475  -12.9435    0.0000 C   0  0
    5.5399  -13.7677    0.0000 C   0  0
    6.2520  -14.1829    0.0000 C   0  0
    6.9690  -13.7730    0.0000 C   0  0
    6.9695  -12.9438    0.0000 C   0  0
    6.2569  -12.5324    0.0000 C   0  0
    7.6824  -14.1873    0.0000 F   0  0
    4.1586  -13.7619    0.0000 C   0  0
  6  7  1  0
 14 15  2  0
  6 10  1  0
  5 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 29 32  1  0
  7  4  1  0
 32 33  1  0
 16 17  2  0
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  4  8  1  0
 34 35  1  0
 17 18  1  0
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 36 37  1  0
 18 19  2  0
 37 38  1  0
 19 14  1  0
 38 39  1  0
  9 10  1  0
 39 40  1  0
 17 20  1  0
 40 41  1  0
  1  3  2  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
 43 44  1  0
 10 11  2  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
  7 12  2  0
 46 48  1  0
 23 24  2  0
 48 49  1  0
 49  1  1  0
  1 50  1  0
 24 25  1  0
 50 51  2  0
  8 13  2  0
 51 52  1  0
 25 26  2  0
 52 53  2  0
 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
  4 14  1  0
 49 57  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

  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 TTDC00076>
10

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00076>
6.88605664769316

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -1.6876  -17.7763    0.0000 S   0  0
   -1.2807  -17.0586    0.0000 O   0  0
   -2.1058  -17.0651    0.0000 O   0  0
   -2.3965  -18.1930    0.0000 C   0  0
   -3.1085  -18.6097    0.0000 C   0  0
   -3.1085  -19.4347    0.0000 C   0  0
   -2.3965  -19.8432    0.0000 O   0  0
   -1.6844  -19.4347    0.0000 C   0  0
   -1.6844  -18.6097    0.0000 C   0  0
   -3.1169  -17.7805    0.0000 C   0  0
   -0.9699  -18.1832    0.0000 C   0  0
   -0.9673  -19.0067    0.0000 C   0  0
   -0.2503  -19.4135    0.0000 C   0  0
    0.4619  -18.9953    0.0000 C   0  0
    0.4527  -18.1660    0.0000 C   0  0
   -0.2647  -17.7629    0.0000 C   0  0
   -3.1198  -16.9555    0.0000 O   0  0
   -3.8300  -18.1955    0.0000 N   0  0
   -4.5459  -17.7855    0.0000 O   0  0
    1.1802  -19.4013    0.0000 O   0  0
    1.8909  -18.9822    0.0000 C   0  0
    2.6092  -19.3882    0.0000 C   0  0
    3.3198  -18.9692    0.0000 C   0  0
    4.0382  -19.3751    0.0000 C   0  0
    4.7489  -18.9561    0.0000 N   0  0
    5.4671  -19.3620    0.0000 C   0  0
    5.4718  -20.1859    0.0000 C   0  0
    6.1893  -20.5918    0.0000 C   0  0
    6.9010  -20.1727    0.0000 C   0  0
    6.8907  -19.3434    0.0000 C   0  0
    6.1728  -18.9412    0.0000 C   0  0
    7.6198  -20.5777    0.0000 O   0  0
    4.0457  -20.2002    0.0000 O   0  0
    7.6285  -21.4027    0.0000 C   0  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.4667   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7542   -3.0917    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
    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   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -3.9792    0.0000 C   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
   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
    3.7417   -3.5042    0.0000 C   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
    4.0500   -2.3667    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
    1.6000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.7417    0.0000 N   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
   10.1542   -4.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8875   -5.9792    0.0000 O   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
    3.0292   -3.0917    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
    4.4667   -0.6042    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
    3.0292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.9792    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
    5.1792   -0.1917    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
    3.7542    0.6333    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
    4.4667    1.0458    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 11  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 12  1  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19 26  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22  7  1  0     0  0
 23 17  2  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 28  2  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 17  1  0     0  0
 31 16  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 26 29  1  0     0  0
 36 35  2  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDC00076>
5

$$$$

  SciTegic12011113542D

 34 38  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -0.5580    2.3307    0.0000 C   0  0
   -1.2279    1.8491    0.0000 C   0  0
   -1.3100    2.6700    0.0000 C   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  1  0
 19 21  1  0
 17 19  1  0
 13 17  1  0
  4 10  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 28 29  1  0
 25 28  1  0
  4 22  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00076>
8.74472749489669

$$$$

          11280715312D 1   1.00000     0.00000     0

 30 32  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
    9.5667   -0.0792    0.0000 N   0  3  0  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
    9.4042   -0.8917    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
   10.3542    0.1750    0.0000 O   0  5  0  0  0  0           0  0  0
    3.2500   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542    0.4708    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
    8.6167   -1.1417    0.0000 C   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
    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
    6.2667   -1.9042    0.0000 C   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
    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
   10.0167   -1.4417    0.0000 C   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
    9.8500   -2.2500    0.0000 C   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
  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  1  1  0     0  0
  8  7  1  0     0  0
  9 15  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15 21  1  0     0  0
 16  6  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 24  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
  3 25  1  1     0  0
 26 16  1  0     0  0
 27 29  2  0     0  0
  5 28  1  1     0  0
 29 30  1  0     0  0
 30 21  2  0     0  0
  3  8  1  0     0  0
 20 23  2  0     0  0
 27  9  1  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00076>
7.4089353929735

$$$$

  CDK    9/16/09,10:8

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6571    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195    0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    2.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8045   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -1.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -2.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -3.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0756   -4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7837   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5028   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038   -4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    1.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301    0.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.56703070912559

><pIC50 value against TTDC00076>
5.84073366890651

$$$$

          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 TTDC00076>
7.16749108729376

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00076>
8.10237290870956

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.9027  -10.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9040  -11.5752    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1910  -11.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4718  -11.5747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750  -10.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1931  -10.3348    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1970   -9.5098    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4844   -9.0940    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9133   -9.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6258   -9.5165    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7746   -8.6760    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0672   -9.8057    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9005   -8.3817    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3421   -9.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0547   -9.5232    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3460   -8.2823    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7711   -9.1140    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6220  -10.3415    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1925  -12.8130    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4787  -13.2267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7635  -12.8154    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0517  -13.2331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6630  -12.8225    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6648  -11.9966    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0540  -11.5831    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7657  -11.9962    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3794  -11.5845    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 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
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.63507396621002

><pIC50 value against TTDC00076>
5.31704307369879

$$$$

          05270816392D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    6.1143   -8.4518    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2892   -8.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8751   -9.1555    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2813   -9.8729    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1063   -9.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5251   -9.1647    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4033   -7.2143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1178   -7.6268    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4033   -6.3893    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6889   -7.6268    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9744   -7.2143    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8324   -7.2143    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5468   -7.6268    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2613   -7.2143    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9698   -6.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6785   -7.9261    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8445   -6.5024    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5468   -8.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8285   -9.6848    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5435  -10.0981    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2604   -9.6812    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2572   -8.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5450  -10.9217    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2457  -11.3572    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2148  -12.1811    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9147  -12.6165    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6431  -12.2273    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6675  -11.3985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9668  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8324   -8.8643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3445  -12.6619    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0506  -13.0719    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9200  -13.3694    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7764  -11.9589    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8652  -10.5823    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0391  -10.5752    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6217  -11.2860    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0293  -12.0043    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8586  -12.0074    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2722  -11.2960    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 35 36  2  0     0  0
 18 30  2  0     0  0
 36 37  1  0     0  0
  2  3  1  0     0  0
 37 38  2  0     0  0
 30 19  1  0     0  0
 38 39  1  0     0  0
  7 10  1  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
  4 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
   10.3201   -7.9891    0.0000 O   0  0
   10.7371   -8.7064    0.0000 S   0  0
   11.1497   -7.9866    0.0000 O   0  0
    7.1789  -11.6043    0.0000 C   0  0
    7.1777  -12.4323    0.0000 C   0  0
    7.8930  -12.8454    0.0000 N   0  0
    8.6100  -12.4318    0.0000 C   0  0
    8.6071  -11.6007    0.0000 C   0  0
    7.8912  -11.1912    0.0000 C   0  0
    7.8888  -10.3656    0.0000 O   0  0
    8.6025   -9.9507    0.0000 C   0  0
    9.3166  -10.3638    0.0000 C   0  0
   10.0298   -9.9495    0.0000 C   0  0
   10.0278   -9.1230    0.0000 C   0  0
    9.3066   -8.7126    0.0000 C   0  0
    8.5963   -9.1292    0.0000 C   0  0
   11.4578   -9.1169    0.0000 N   0  0
   12.1703   -8.6999    0.0000 C   0  0  2  0  0  0
   12.1057   -7.8815    0.0000 C   0  0
   12.7077   -7.3138    0.0000 C   0  0
   12.8580   -9.1619    0.0000 C   0  0
   13.5242   -7.4269    0.0000 C   0  0
   13.6462   -8.9117    0.0000 N   0  0
   13.9398   -8.1390    0.0000 C   0  0
   12.7410   -9.9792    0.0000 O   0  0
   14.2135   -9.5115    0.0000 O   0  0
  2  1  2  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00076>
8.45593195564972

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 24  1  0     0  0
 27 32  1  0     0  0
 28  5  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  SciTegic12011113542D

 31 34  0  0  0  0            999 V2000
    2.2541   -2.0944    0.0000 C   0  0
    1.6221   -2.6247    0.0000 N   0  0
    0.8469   -2.3425    0.0000 C   0  0
    0.7036   -1.5301    0.0000 C   0  0
    1.3356   -0.9998    0.0000 C   0  0
    2.1108   -1.2819    0.0000 N   0  0
    3.0294   -2.3766    0.0000 O   0  0
    0.2149   -2.8728    0.0000 O   0  0
    1.1923   -0.1873    0.0000 O   0  0
    0.2911   -0.8156    0.0000 C   0  0
   -0.5339   -0.8156    0.0000 C   0  0
   -0.9464   -0.1011    0.0000 C   0  0
   -0.5339    0.6133    0.0000 C   0  0
    0.2911    0.6133    0.0000 C   0  0
    0.7036   -0.1011    0.0000 C   0  0
   -0.9464    1.3278    0.0000 O   0  0
   -0.5339    2.0423    0.0000 C   0  0
   -0.9464    2.7567    0.0000 C   0  0
   -0.5339    3.4712    0.0000 C   0  0
    0.2911    3.4712    0.0000 C   0  0
    0.7036    2.7567    0.0000 C   0  0
    0.2911    2.0423    0.0000 C   0  0
   -0.0716   -1.8122    0.0000 N   0  0
   -0.2149   -2.6247    0.0000 C   0  0
   -0.9901   -2.9069    0.0000 C   0  0
   -1.6221   -2.3766    0.0000 N   0  0
   -1.4789   -1.5641    0.0000 C   0  0
   -0.7036   -1.2819    0.0000 C   0  0
   -2.3974   -2.6587    0.0000 C   0  0
   -2.5406   -3.4712    0.0000 O   0  0
   -3.0294   -2.1284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  2  0
 29 31  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

  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 TTDC00076>
5.99567862621736

$$$$

          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 TTDC00076>
5.46571999479492

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   15.5127    0.6921    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5115   -0.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2244   -0.5483    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9438   -0.1350    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9406    0.6961    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2224    1.1049    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2231   -1.3733    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9369   -1.7870    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9312   -2.6094    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6441   -3.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3603   -2.6116    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3589   -1.7823    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6454   -1.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2186    1.9299    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9312    2.3457    0.0000 S   0  0  3  0  0  0           0  0  0
   15.5023    2.3390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7897    1.9232    0.0000 C   0  0  2  0  0  0           0  0  0
   17.6410    2.7637    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3484    1.6340    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5149    3.0581    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0746   -3.0243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0733    2.3324    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3608    1.9165    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0694    3.1574    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6444    2.3257    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7936    1.0982    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  1     0  0
M  END

><pIC50 value against TTDC00104>
7.17392519729917

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.4765  -16.2479    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4779  -17.0756    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7648  -17.4884    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0456  -17.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0487  -16.2440    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7669  -15.8351    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7663  -18.3134    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0525  -18.7271    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0582  -19.5495    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3452  -19.9631    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3709  -19.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3697  -18.7224    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3439  -18.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708  -15.0101    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0582  -14.5943    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.4871  -14.6010    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1997  -15.0168    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3484  -14.1763    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6410  -15.3060    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4743  -13.8819    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0853  -19.9644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9160  -14.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6286  -15.0235    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9199  -13.7826    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3450  -14.6143    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958  -15.8418    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083  -16.2576    0.0000 C   0  0  0  0  0  0           0  0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00076>
8.42021640338319

$$$$

          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 TTDC00076>
5.18045606445813

$$$$

          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 TTDC00076>
8.49485002168009

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
   14.0198    0.2109    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0185   -0.6168    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7316   -1.0297    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4509   -0.6163    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4478    0.2148    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7296    0.6237    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7301   -1.8547    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4440   -2.2685    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4384   -3.0909    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1513   -3.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8676   -3.0931    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8663   -2.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1526   -1.8538    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7257    1.4488    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4382    1.8646    0.0000 S   0  0  3  0  0  0           0  0  0
   14.0092    1.8579    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2967    1.4421    0.0000 C   0  0  1  0  0  0           0  0  0
   16.1482    2.2827    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8555    1.1529    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0221    2.5770    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5819   -3.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5802    1.8513    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8676    1.4354    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5764    2.6764    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1512    1.8446    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3006    0.6170    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8663    1.8763    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8678    1.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5850    0.6465    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2969    1.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2872    1.8946    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5694    2.2971    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
  6 14  1  0     0  0
 29 30  2  0     0  0
  3  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39685562737982

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDC00076>
8.42021640338319

$$$$

          11280715112D 1   1.00000     0.00000     0

 56 61  0     0  0            999 V2000
    2.1792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    2.9000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4667   -2.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9333   -3.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -6.0292    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 14  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18  3  1  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 30  1  0     0  0
 24 22  2  0     0  0
 25 10  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  9  2  0     0  0
 29  5  2  0     0  0
 30 25  2  0     0  0
 31 14  1  0     0  0
 32 18  2  0     0  0
 33  8  1  0     0  0
 34  4  1  0     0  0
 35 18  1  0     0  0
 36 21  1  0     0  0
 37 30  1  0     0  0
 38 15  1  0     0  0
 39 31  1  0     0  0
 40 44  1  0     0  0
 41 38  1  0     0  0
 42 22  1  0     0  0
 43 24  1  0     0  0
 44 41  1  0     0  0
 45 39  2  0     0  0
 46 39  1  0     0  0
 47 40  1  0     0  0
 48 40  2  0     0  0
 49 42  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 47  2  0     0  0
 53 48  1  0     0  0
 54 45  1  0     0  0
 55 53  2  0     0  0
 56 51  1  0     0  0
  6 11  1  0     0  0
 23 21  2  0     0  0
 56 54  2  0     0  0
 52 55  1  0     0  0
 24 17  1  0     0  0
 50 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00076>
6.95860731484177

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

          11280715422D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.3333   -0.2917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0500   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8458   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4333   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2333   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    0.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8125    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    2.1958    0.0000 C   0  0  0  0  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  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10 16  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  6  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 10 15  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00076>
7.70774392864352

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.4875   -3.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -1.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7750   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2000   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  5  4  1  6     0  0
  5 13  1  0     0  0
  6  3  1  0     0  0
  2  7  1  1     0  0
  8 17  2  0     0  0
  9 20  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13 16  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  3  1  0     0  0
 17 18  1  0     0  0
 18  9  2  0     0  0
 19  4  2  0     0  0
 20 24  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 26  1  0     0  0
 25  1  1  0     0  0
 26 30  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 11  2  0     0  0
 33 12  2  0     0  0
 34 17  1  0     0  0
 35 36  2  0     0  0
 36 33  1  0     0  0
  5  2  1  0     0  0
 26 31  2  0     0  0
 11  8  1  0     0  0
 35 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.18309616062434

><pIC50 value against TTDC00076>
6.51427857351842

$$$$

  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
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 22 38  1  0  0  0  0 
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 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 TTDC00076>
9.67778070526608

$$$$

          11280715482D 1   1.00000     0.00000     0

 66 70  0     1  0            999 V2000
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   -0.5708    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
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 49 13  1  0     0  0
 50 52  1  0     0  0
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 52 51  2  0     0  0
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 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
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 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 TTDC00076>
6.00744648216786

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -3.6745  -26.9098    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6745  -27.7400    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9594  -28.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2397  -27.7400    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2397  -26.9098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9594  -26.4923    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9605  -25.6665    0.0000 S   0  0  0  0  0  0           0  0  0
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   -0.8095  -26.9112    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1010  -27.3226    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.5233  -25.6718    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0946  -25.6752    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6205  -25.2638    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.8100  -24.4375    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
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 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
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 20 21  2  0     0  0
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 21 22  1  0     0  0
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 22 23  2  0     0  0
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 23 24  1  0     0  0
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 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  2  0     0  0
 29 30  2  0     0  0
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 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>
5.33809270723398

><pIC50 value against TTDC00076>
6.15926676538819

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    3.4208    2.5458    0.0000 C   0  0
    2.7042    2.1375    0.0000 C   0  0
    2.6995    1.3172    0.0000 C   0  0
    3.4098    0.8991    0.0000 O   0  0
    4.1264    1.3074    0.0000 C   0  0
    4.1328    2.1339    0.0000 C   0  0
    4.8527    2.5459    0.0000 C   0  0
    4.8516    1.7185    0.0000 C   0  0
    5.5664    1.3056    0.0000 C   0  0
    6.2828    1.7190    0.0000 C   0  0
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    5.5646    2.9586    0.0000 C   0  0
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    7.7060    0.0666    0.0000 C   0  0
    8.4222    0.4767    0.0000 C   0  0
    8.4229    1.3027    0.0000 C   0  0
    7.7073    1.7185    0.0000 C   0  0
    9.1319    0.0667    0.0000 C   0  0
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    9.8415   -1.1734    0.0000 C   0  0
   10.5578   -0.7624    0.0000 C   0  0
   10.5570    0.0668    0.0000 C   0  0
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    4.1382    2.9582    0.0000 S   0  0
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    4.7208    3.5458    0.0000 O   0  0
    9.8433    1.3021    0.0000 O   0  0
   10.5575    1.7150    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
 13 18  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
5.43179827593301

><pIC50 value against TTDC00076>
5.17392519729917

$$$$

          11280715322D 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
    4.5667   -0.6792    0.0000 C   0  0  0  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
    4.5542   -1.5167    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
    5.2792   -0.2667    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
    6.0042   -0.6792    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
    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
    5.2792    0.5583    0.0000 Cl  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
    5.2667   -2.7625    0.0000 Cl  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
   -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
   -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  1  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 12  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 24 19  2  0     0  0
  5  7  1  0     0  0
 22 20  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95900230757651

><pIC50 value against TTDC00076>
5.50612388914718

$$$$

          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 TTDC00076>
6.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00076>
7.53760200210104

$$$$

          11280715122D 1   1.00000     0.00000     0

 56 60  0     0  0            999 V2000
    7.8667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 19  1  0     0  0
 18 16  2  0     0  0
 19 10  1  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 10  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27  3  1  0     0  0
 28  2  1  0     0  0
 29 12  1  0     0  0
 30  8  1  0     0  0
 31 26  1  0     0  0
 32 22  1  0     0  0
 33 31  1  0     0  0
 34 39  1  0     0  0
 35 30  1  0     0  0
 36 16  1  0     0  0
 37 19  1  0     0  0
 38 18  1  0     0  0
 39 35  1  0     0  0
 40 32  2  0     0  0
 41 32  1  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 34  1  0     0  0
 45 34  2  0     0  0
 46 36  2  0     0  0
 47 46  1  0     0  0
 48 45  1  0     0  0
 49 40  1  0     0  0
 50 41  2  0     0  0
 51 42  1  0     0  0
 52 43  2  0     0  0
 53 44  2  0     0  0
 54 52  1  0     0  0
 55 48  2  0     0  0
 56 50  1  0     0  0
 18 11  1  0     0  0
 47 38  2  0     0  0
 55 53  1  0     0  0
 56 49  2  0     0  0
 54 51  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
8

$$$$

  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 TTDC00076>
9.69897000433602

$$$$

  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 TTDC00076>
10

$$$$

  SciTegic02131210002D

 35 38  0  0  0  0            999 V2000
    7.1724   -1.8938    0.0000 O   0  0
    7.5890   -2.6106    0.0000 S   0  0
    8.0015   -1.8913    0.0000 O   0  0
    5.7222   -3.6524    0.0000 C   0  0
    6.5473   -3.6524    0.0000 C   0  0
    6.8041   -2.8681    0.0000 C   0  0
    6.1347   -2.3813    0.0000 S   0  0
    5.4694   -2.8686    0.0000 C   0  0
    8.3016   -3.0231    0.0000 N   0  0
    9.0151   -2.6087    0.0000 C   0  0  2  0  0  0
    8.9496   -1.7869    0.0000 C   0  0
    9.5530   -1.2214    0.0000 C   0  0
    9.6972   -3.0689    0.0000 C   0  0
   10.3686   -1.3372    0.0000 C   0  0
   10.4857   -2.8214    0.0000 N   0  0
   10.7816   -2.0501    0.0000 C   0  0
    9.5782   -3.8854    0.0000 O   0  0
   11.0507   -3.4226    0.0000 O   0  0
    8.3022   -3.8482    0.0000 C   0  0
    7.5880   -4.2612    0.0000 C   0  0
    7.5886   -5.0863    0.0000 N   0  0
    6.8711   -5.4943    0.0000 C   0  0
    6.8697   -6.3158    0.0000 C   0  0
    7.5826   -6.7316    0.0000 O   0  0
    8.2987   -6.3198    0.0000 C   0  0
    8.3018   -5.4921    0.0000 C   0  0
    4.7391   -2.4848    0.0000 C   0  0
    3.9860   -2.1343    0.0000 C   0  0
    3.2625   -1.7379    0.0000 C   0  0
    3.2465   -0.9125    0.0000 C   0  0
    2.5238   -0.5161    0.0000 C   0  0
    1.8177   -0.9446    0.0000 C   0  0
    1.8389   -1.7736    0.0000 C   0  0
    2.5621   -2.1662    0.0000 C   0  0
    1.0937   -0.5491    0.0000 C   0  0
  9 19  1  0
 19 20  1  0
  6  7  1  0
 20 21  1  0
 21 22  1  0
  7  8  1  0
  2  9  1  0
  8  4  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 10  9  1  6
  6  2  1  0
 10 11  1  0
  2  1  2  0
 11 12  1  0
 10 13  1  0
  3  2  2  0
  8 27  1  0
 12 14  2  0
 27 28  3  0
 13 15  1  0
 28 29  1  0
  4  5  1  0
 29 30  2  0
 14 16  1  0
 30 31  1  0
 15 16  1  0
 31 32  2  0
 13 17  2  0
 32 33  1  0
 15 18  1  0
 33 34  2  0
 34 29  1  0
  5  6  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00076>
9.09691001300806

$$$$

          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 TTDC00076>
7.65757731917779

$$$$

          08180812482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.2518119729938

><pIC50 value against TTDC00076>
9.06048074738138

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5589   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589  -10.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732  -11.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922  -10.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732   -9.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -9.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -8.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -8.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060  -11.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -10.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048  -11.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882  -12.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852  -13.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971  -13.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139  -13.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187  -12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952  -14.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771  -14.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725  -15.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852  -16.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042  -15.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052  -14.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -9.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320  -10.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341  -12.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494  -11.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510  -11.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330  -13.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 13 18  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.16749108729376

><pIC50 value against TTDC00076>
5.60205999132796

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.2042    1.2000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2042    2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000    2.8500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0292    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875    4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    3.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  1     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  3  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 25  1  0     0  0
 18 22  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00076>
6.69897000433602

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
8.36653154442041

$$$$

          11280715362D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    3.4042   -4.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0042   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -3.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -4.2667    0.0000 C   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
    2.5042   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.3292    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  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  6     0  0
  9  4  2  0     0  0
 10 14  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 10  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 10 15  1  0     0  0
 28 26  2  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
7.52287874528034

$$$$

  SciTegic12011113542D

 47 52  0  0  0  0            999 V2000
    0.0123    0.2975    0.0000 N   0  0
    0.8104    0.0885    0.0000 C   0  0
   -3.6985    2.3825    0.0000 C   0  0
   -3.6647    1.5560    0.0000 C   0  0
   -2.9117    1.1703    0.0000 C   0  0
   -2.2315    1.6132    0.0000 C   0  0
   -2.2672    2.4429    0.0000 C   0  0
   -3.0151    2.8234    0.0000 C   0  0
   -3.0151    3.6477    0.0000 O   0  0
   -2.3133    4.0529    0.0000 C   0  0
   -1.6007    3.6449    0.0000 C   0  0
   -0.8871    4.8825    0.0000 C   0  0
   -1.6026    5.2949    0.0000 C   0  0
   -0.8889    4.0571    0.0000 C   0  0
   -2.3200    4.8822    0.0000 C   0  0
   -2.9117    0.0986    0.0000 C   0  0
   -3.7073    0.2126    0.0000 C   0  0
   -4.2160   -0.4345    0.0000 N   0  0
   -3.9046   -1.2009    0.0000 C   0  0
   -3.0880   -1.3148    0.0000 N   0  0
   -2.5727   -0.6641    0.0000 C   0  0
   -1.7555   -0.7771    0.0000 O   0  0
   -4.0156    0.9779    0.0000 O   0  0
   -4.4115   -1.8517    0.0000 O   0  0
   -1.8434    0.3296    0.0000 N   0  0
   -1.3152   -0.3332    0.0000 C   0  0
   -0.5106   -0.3208    0.0000 C   0  0
   -1.6472    1.1360    0.0000 C   0  0
   -0.8964    1.4686    0.0000 C   0  0
   -0.1366    1.0723    0.0000 C   0  0
    1.3938    0.6719    0.0000 O   0  0
    1.0285   -0.7071    0.0000 C   0  0
    0.4454   -1.2908    0.0000 C   0  0
    0.6634   -2.0857    0.0000 C   0  0
    1.4622   -2.2949    0.0000 C   0  0
    2.0430   -1.7030    0.0000 C   0  0
    1.8220   -0.9104    0.0000 C   0  0
    2.8419   -1.9087    0.0000 S   0  0
    2.6362   -2.7077    0.0000 N   0  0
    3.0476   -1.1098    0.0000 O   0  0
    3.6409   -2.1144    0.0000 O   0  0
    3.2196   -3.2910    0.0000 C   0  0
    3.0922   -4.1020    0.0000 C   0  0
    3.8257   -4.4795    0.0000 C   0  0
    4.4115   -3.8986    0.0000 O   0  0
    4.0400   -3.1622    0.0000 N   0  0
    3.9514   -5.2949    0.0000 C   0  0
 17 23  2  0
  3  4  2  0
 19 24  2  0
  6  7  1  0
 16 25  1  0
  7  8  2  0
 10 15  1  0
 11 14  1  0
 14 12  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 29 30  1  0
 30  1  1  0
  1 27  1  0
 28 29  1  0
 13 15  2  0
  2 31  2  0
 16 17  1  0
  2 32  1  0
  8  3  1  0
 32 33  2  0
  4  5  1  0
 33 34  1  0
  8  9  1  0
 34 35  2  0
  1  2  1  0
 35 36  1  0
  9 10  1  0
 36 37  2  0
 37 32  1  0
 10 11  2  0
 36 38  1  0
 16 21  1  0
 38 39  1  0
 17 18  1  0
 38 40  2  0
 18 19  1  0
 38 41  2  0
 19 20  1  0
 39 42  1  0
 42 43  1  0
 20 21  1  0
  5 16  1  0
  5  6  2  0
 21 22  2  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 42  2  0
 12 13  1  0
 44 47  1  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

  SciTegic02131210002D

 35 38  0  0  0  0            999 V2000
   -2.3375  -19.9583    0.0000 O   0  0
   -1.9208  -20.6750    0.0000 S   0  0
   -1.5085  -19.9558    0.0000 O   0  0
   -5.4764  -23.5708    0.0000 C   0  0
   -5.4776  -24.3982    0.0000 C   0  0
   -4.7628  -24.8110    0.0000 C   0  0
   -4.0463  -24.3977    0.0000 C   0  0
   -4.0492  -23.5672    0.0000 C   0  0
   -4.7646  -23.1580    0.0000 C   0  0
   -4.7670  -22.3330    0.0000 O   0  0
   -4.0538  -21.9184    0.0000 C   0  0
   -3.3402  -22.3312    0.0000 C   0  0
   -2.6275  -21.9172    0.0000 C   0  0
   -2.6295  -21.0913    0.0000 C   0  0
   -3.3502  -20.6812    0.0000 C   0  0
   -4.0600  -21.0975    0.0000 C   0  0
   -1.2006  -21.0852    0.0000 N   0  0
   -0.4886  -20.6685    0.0000 C   0  0  2  0  0  0
   -0.5532  -19.8507    0.0000 C   0  0
    0.0484  -19.2834    0.0000 C   0  0
    0.1986  -21.1302    0.0000 C   0  0
    0.8643  -19.3965    0.0000 C   0  0
    0.9862  -20.8802    0.0000 N   0  0
    1.2796  -20.1080    0.0000 C   0  0
    0.0817  -21.9469    0.0000 O   0  0
   -4.7630  -25.6360    0.0000 Cl  0  0
    1.5531  -21.4795    0.0000 O   0  0
   -1.1957  -21.9102    0.0000 C   0  0
   -1.9077  -22.3269    0.0000 C   0  0
   -1.9028  -23.1519    0.0000 N   0  0
   -2.6156  -23.5651    0.0000 C   0  0
   -2.6128  -24.3865    0.0000 C   0  0
   -1.8977  -24.7986    0.0000 C   0  0
   -1.1838  -24.3831    0.0000 C   0  0
   -1.1851  -23.5555    0.0000 C   0  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
  6 26  1  0
  2  1  2  0
 23 27  1  0
 13 14  2  0
 17 28  1  0
  7  8  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
 30 31  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
9.25963731050576

><pIC50 value against TTDC00076>
9.67778070526608

$$$$

          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 TTDC00076>
8.52287874528034

$$$$

          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 TTDC00076>
9.01772876696043

$$$$

  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 TTDC00076>
8.95860731484177

$$$$

          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 TTDC00076>
7.72124639904717

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 37  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
    9.6875   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -3.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3417   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0500   -0.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917    0.1875    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
    2.2542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.3000    0.0000 C   0  0  3  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
   10.3042    0.2875    0.0000 F   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
    1.0042   -2.7792    0.0000 C   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
    2.5625   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 15  1  0     0  0
  5  6  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 23  1  0     0  0
  3 10  1  6     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15 24  1  0     0  0
 16 13  2  0     0  0
 17 25  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 32  2  0     0  0
 25 29  1  0     0  0
 26 17  1  0     0  0
 27 10  1  0     0  0
 28 18  1  0     0  0
 29 19  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 32 33  1  0     0  0
 33 26  2  0     0  0
 34  5  1  0     0  0
 35  5  1  0     0  0
 28 25  2  0     0  0
  9  5  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00076>
8.25963731050576

$$$$

          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 TTDC00076>
6.3936186348894

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   15.0546    0.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0533    0.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7663   -0.2826    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4856    0.1309    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4824    0.9619    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7643    1.3707    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7604    2.1957    0.0000 N   0  0  3  0  0  0           0  0  0
   16.4729    2.6116    0.0000 S   0  0  3  0  0  0           0  0  0
   15.0441    2.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3315    2.1891    0.0000 C   0  0  1  0  0  0           0  0  0
   17.1828    3.0296    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8902    1.8998    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0568    3.3238    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6152    2.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9026    2.1824    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6113    3.4232    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1862    2.5916    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3353    1.3641    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7649   -1.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7574   -1.9296    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7499   -2.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0287   -3.1573    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0207   -3.9815    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7320   -4.4013    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4526   -3.9910    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4569   -3.1681    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7255   -5.2263    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0079   -5.6332    0.0000 C   0  0  0  0  0  0           0  0  0
 10 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  3  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00076>
7.04095860767891

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.9917   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7125   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7042   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.7667    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.2167    0.0000 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  1  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 24  2  0     0  0
 21 15  1  0     0  0
 22 29  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 32  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 20 23  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          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 TTDC00076>
6.38195190328791

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.75448733218585

><pIC50 value against TTDC00076>
6.4672456210075

$$$$

  SciTegic02131210002D

 33 36  0  0  0  0            999 V2000
   13.4179  -17.6265    0.0000 O   0  0
   13.8345  -18.3433    0.0000 S   0  0
   14.2469  -17.6240    0.0000 O   0  0
   11.9676  -19.3851    0.0000 C   0  0
   12.7927  -19.3851    0.0000 C   0  0
   13.0495  -18.6008    0.0000 C   0  0
   12.3802  -18.1141    0.0000 S   0  0
   11.7151  -18.6008    0.0000 C   0  0
   10.9935  -18.1999    0.0000 C   0  0
   10.9835  -17.3767    0.0000 C   0  0
   10.2635  -16.9755    0.0000 C   0  0
    9.5545  -17.3993    0.0000 C   0  0
    9.5702  -18.2285    0.0000 C   0  0
   10.2908  -18.6259    0.0000 C   0  0
   14.5471  -18.7558    0.0000 N   0  0
   15.2605  -18.3414    0.0000 C   0  0  2  0  0  0
   15.1950  -17.5196    0.0000 C   0  0
   15.7985  -16.9542    0.0000 C   0  0
   15.9427  -18.8016    0.0000 C   0  0
   16.6140  -17.0699    0.0000 C   0  0
   16.7311  -18.5541    0.0000 N   0  0
   17.0271  -17.7828    0.0000 C   0  0
   15.8237  -19.6181    0.0000 O   0  0
   17.2962  -19.1553    0.0000 O   0  0
    8.8331  -16.9990    0.0000 Cl  0  0
   14.5477  -19.5809    0.0000 C   0  0
   13.8335  -19.9939    0.0000 C   0  0
   13.8341  -20.8190    0.0000 N   0  0
   13.1165  -21.2270    0.0000 C   0  0
   13.1151  -22.0485    0.0000 C   0  0
   13.8281  -22.4643    0.0000 O   0  0
   14.5442  -22.0525    0.0000 C   0  0
   14.5473  -21.2248    0.0000 C   0  0
 16 15  1  6
  6  2  1  0
 16 17  1  0
  2  1  2  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  3  2  2  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
  4  5  1  0
 20 22  1  0
 21 22  1  0
 10 11  1  0
 19 23  2  0
 21 24  1  0
 11 12  2  0
 12 25  1  0
  5  6  2  0
 15 26  1  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
 28 29  1  0
 13 14  2  0
 14  9  1  0
  7  8  1  0
  2 15  1  0
  8  4  2  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>
7.79588001734407

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

  SciTegic12011113542D

 33 37  0  0  0  0            999 V2000
    2.2749   -1.7068    0.0000 C   0  0
    1.6429   -2.2371    0.0000 N   0  0
    0.8677   -1.9549    0.0000 C   0  0
    0.7244   -1.1425    0.0000 C   0  0
    1.3564   -0.6122    0.0000 C   0  0
    2.1316   -0.8943    0.0000 N   0  0
    3.0501   -1.9890    0.0000 O   0  0
    0.2357   -2.4852    0.0000 O   0  0
    1.2131    0.2003    0.0000 O   0  0
    0.3119   -0.4280    0.0000 C   0  0
   -0.5131   -0.4280    0.0000 C   0  0
   -0.9256    0.2865    0.0000 C   0  0
   -0.5131    1.0010    0.0000 C   0  0
    0.3119    1.0010    0.0000 C   0  0
    0.7244    0.2865    0.0000 C   0  0
   -0.9256    1.7154    0.0000 O   0  0
   -0.5131    2.4299    0.0000 C   0  0
   -0.9256    3.1444    0.0000 C   0  0
   -0.5131    3.8588    0.0000 C   0  0
    0.3119    3.8588    0.0000 C   0  0
    0.7244    3.1444    0.0000 C   0  0
    0.3119    2.4299    0.0000 C   0  0
   -0.0508   -1.4246    0.0000 N   0  0
   -0.1941   -2.2371    0.0000 C   0  0
   -0.9693   -2.5193    0.0000 C   0  0
   -1.6013   -1.9890    0.0000 N   0  0
   -1.4581   -1.1765    0.0000 C   0  0
   -0.6828   -0.8943    0.0000 C   0  0
   -2.3766   -2.2711    0.0000 C   0  0
   -3.0086   -1.7408    0.0000 O   0  0
   -2.5198   -3.0836    0.0000 C   0  0
   -2.2377   -3.8588    0.0000 C   0  0
   -3.0501   -3.7156    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  2  0
 31 32  1  0
 32 33  1  0
 31 33  1  0
 29 31  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

  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 TTDC00076>
8.67778070526608

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    8.1839  -20.1433    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1839  -20.9736    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8991  -21.3865    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6187  -20.9736    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6187  -20.1433    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8991  -19.7259    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8979  -18.9001    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3342  -19.7312    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0490  -20.1447    0.0000 S   0  0  3  0  0  0           0  0  0
   11.7576  -20.5561    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4630  -19.4304    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6404  -20.8623    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7527  -21.3766    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -21.7879    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1721  -21.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1714  -20.5563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4631  -20.1487    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4678  -19.7322    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8867  -21.7936    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6023  -21.3815    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3128  -21.7967    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0279  -21.3853    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0293  -20.5587    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3096  -20.1451    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5975  -20.5589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3351  -18.9054    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.08092190762393

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          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 TTDC00076>
7.60205999132796

$$$$

          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
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    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 TTDC00076>
8.74472749489669

$$$$

          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 TTDC00076>
6.34678748622466

$$$$

          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 TTDC00076>
6.76955107862173

$$$$

          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 TTDC00076>
7.33724216831843

$$$$

          08180812482D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -3.5569  -15.5844    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5569  -16.4139    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8424  -16.8265    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1232  -16.4139    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1232  -15.5844    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8424  -15.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8436  -14.3422    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4083  -15.1725    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6943  -15.5858    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0138  -15.9969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2805  -14.8720    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1025  -16.3027    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0090  -16.8166    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7161  -17.2277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4271  -16.8200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4265  -15.9970    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7188  -15.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2725  -15.1735    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1412  -17.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8561  -16.8216    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5662  -17.2363    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2807  -16.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2820  -15.9994    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5629  -15.5862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8514  -15.9996    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4075  -14.3474    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6926  -13.9357    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6917  -13.1106    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0279  -12.6988    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0307  -11.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6816  -11.4603    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3983  -11.8709    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4028  -12.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9965  -15.5867    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0216  -14.3489    0.0000 O   0  0  0  0  0  0           0  0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  5  8  1  0     0  0
 23 34  1  0     0  0
 16 17  2  0     0  0
 27 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30980391997149

><pIC50 value against TTDC00076>
8.31875876262441

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.01772876696043

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    3.2500   -7.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8292   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -7.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4167  -10.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1167   -9.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -8.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9625   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -7.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -6.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -7.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0250   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -9.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4500   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042  -11.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -8.3292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0667   -6.9792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9917   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0542   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -8.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292  -10.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917  -11.4375    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  5  1  0     0  0
  5 13  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12 24  1  0     0  0
 13 15  1  0     0  0
 14  5  2  0     0  0
 15  6  1  0     0  0
 16 11  2  0     0  0
 17 25  1  0     0  0
 18 36  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24 31  2  0     0  0
 25 29  2  0     0  0
 26 17  1  0     0  0
 27  8  1  0     0  0
 28 19  2  0     0  0
 29 20  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  4  1  0     0  0
 35  4  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 25 28  1  0     0  0
 24 33  1  0     0  0
 37 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    2.4625    2.0439    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    2.0458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8734    2.7594    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9995    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7115    1.2208    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7115    2.0458    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9995    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4254    0.8073    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4271   -0.0170    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1434    1.2195    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7114   -0.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7112   -1.2478    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4240   -1.6624    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1388   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1408   -0.4231    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4245   -2.4826    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7077   -2.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7060   -3.7175    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4203   -4.1320    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1378   -3.7163    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1360   -2.8934    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4289    2.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1421    2.0427    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4313    3.2823    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8578    2.4531    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8538   -4.1233    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9906   -4.1284    0.0000 F   0  0  0  0  0  0           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
  2  8  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00076>
6.03810452633215

$$$$

          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 TTDC00076>
8.85387196432176

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -2.2937    0.0000 C   0  0
    2.1395   -2.5759    0.0000 N   0  0
    1.5075   -2.0456    0.0000 C   0  0
    1.6508   -1.2331    0.0000 C   0  0
    2.4260   -0.9510    0.0000 C   0  0
    3.0580   -1.4813    0.0000 N   0  0
    3.5467   -2.8240    0.0000 O   0  0
    0.7323   -2.3278    0.0000 O   0  0
    2.5693   -0.1385    0.0000 O   0  0
    1.4645   -0.1769    0.0000 N   0  0
    0.6704    0.0465    0.0000 C   0  0
    0.3409    0.8118    0.0000 C   0  0
    0.7534    1.5262    0.0000 N   0  0
    1.5569    1.6745    0.0000 C   0  0
    2.1755    1.1286    0.0000 C   0  0
    2.1344    0.3047    0.0000 C   0  0
    0.2629    2.2011    0.0000 C   0  0
    0.6022    2.9531    0.0000 O   0  0
   -1.8605    2.7067    0.0000 C   0  0
   -1.0396    2.7888    0.0000 C   0  0
   -0.5580    2.1190    0.0000 C   0  0
   -0.8973    1.3670    0.0000 C   0  0
   -1.7182    1.2848    0.0000 C   0  0
   -2.1998    1.9547    0.0000 N   0  0
   -2.0575    0.5329    0.0000 C   0  0
   -2.3421    3.3765    0.0000 Cl  0  0
    0.5783   -1.2331    0.0000 C   0  0
    0.1658   -1.9476    0.0000 C   0  0
   -0.6592   -1.9476    0.0000 C   0  0
   -1.0717   -1.2331    0.0000 C   0  0
   -0.6592   -0.5187    0.0000 C   0  0
    0.1658   -0.5187    0.0000 C   0  0
   -1.8967   -1.2331    0.0000 O   0  0
   -2.3092   -1.9476    0.0000 C   0  0
   -1.8967   -2.6621    0.0000 C   0  0
   -2.3092   -3.3765    0.0000 C   0  0
   -3.1342   -3.3765    0.0000 C   0  0
   -3.5467   -2.6621    0.0000 C   0  0
   -3.1342   -1.9476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 17 21  1  0
 23 25  1  0
 19 26  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

          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 TTDC00076>
8.22184874961636

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26  9  1  0     0  0
 27 25  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

  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 TTDC00076>
8.72124639904717

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.4012   -1.5940    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1122   -1.1755    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1053   -0.3506    0.0000 C   0  0  3  0  0  0           0  0  0
   14.8163    0.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3874    0.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8301   -1.5820    0.0000 P   0  0  3  0  0  0           0  0  0
   15.4125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3291   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3341   -2.2413    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6833   -1.1875    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2743   -1.9040    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0940   -0.4720    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9683    0.0572    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2525    0.4696    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5360    0.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5397   -0.7761    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2561   -1.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8204    0.4657    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1070    0.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3915    0.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3918    1.2874    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6771    1.6979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9628    1.2835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9676    0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6829    0.0474    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2467    1.6931    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2434    2.5181    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  1  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
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  2  0     0  0
 24 27  1  0     0  0
 11 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.10237290870956

><pIC50 value against TTDC00076>
6.16749108729376

$$$$

          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 TTDC00076>
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 TTDC00076>
8.04575749056067

$$$$

          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 TTDC00076>
7.61798295742513

$$$$

          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 TTDC00076>
8.50863830616573

$$$$

          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 TTDC00076>
6.30102999566398

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    0.6298   -1.3971    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6256   -2.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3348   -2.6371    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3431   -0.9856    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6359   -2.6693    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8101   -2.6693    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5531   -1.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2230   -1.3971    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8887   -1.8844    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2242   -0.5714    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5098   -0.1574    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5110    0.6684    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7940   -0.5692    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7976   -1.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0859   -1.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6318   -0.5729    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0845   -0.1566    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0478   -3.0487    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9201   -3.3513    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7476   -1.9220    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0582   -1.3987    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3433   -0.1598    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0586    0.2529    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0459   -3.8730    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7549   -4.2845    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4703   -3.8763    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4722   -3.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7587   -2.6359    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1817   -4.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1774   -5.1185    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8902   -5.5339    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6078   -5.1236    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6082   -4.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8948   -3.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3235   -3.8807    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8867   -6.3597    0.0000 C   0  0  0  0  0  0           0  0  0
  9  5  1  0     0  0
  3 18  1  0     0  0
  3 19  2  0     0  0
  8 10  1  6     0  0
  3 20  2  0     0  0
  1  2  1  0     0  0
  4 21  2  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  1  4  1  0     0  0
 22 23  1  0     0  0
 18 24  1  0     0  0
 11 12  2  0     0  0
  2  3  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 18 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
 29 30  2  0     0  0
  8  9  1  0     0  0
 30 31  1  0     0  0
 13 17  1  0     0  0
 31 32  2  0     0  0
 14 15  1  0     0  0
 32 33  1  0     0  0
 15  1  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 26 29  1  0     0  0
  1 16  1  0     0  0
 33 35  1  0     0  0
 16 17  1  0     0  0
 31 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.5016894462104

><pIC50 value against TTDC00076>
6.01999662841625

$$$$

  SciTegic12011113542D

 33 37  0  0  0  0            999 V2000
    1.1488   -0.9129    0.0000 N   0  0
    1.9675   -1.0148    0.0000 C   0  0
    2.2886   -1.7747    0.0000 C   0  0
    2.1866   -2.5929    0.0000 C   0  0
    2.9468   -2.2722    0.0000 C   0  0
   -2.7616    0.4189    0.0000 C   0  0
   -2.6191   -0.3961    0.0000 C   0  0
   -1.8449   -0.6804    0.0000 C   0  0
   -1.2096   -0.1471    0.0000 C   0  0
   -1.3567    0.6703    0.0000 C   0  0
   -2.1322    0.9490    0.0000 C   0  0
   -2.2778    1.7610    0.0000 O   0  0
   -1.6458    2.2913    0.0000 C   0  0
   -0.8675    2.0068    0.0000 C   0  0
   -0.3797    3.3495    0.0000 C   0  0
   -1.1561    3.6315    0.0000 C   0  0
   -0.2382    2.5364    0.0000 C   0  0
   -1.7908    3.1004    0.0000 C   0  0
   -1.7026   -1.4930    0.0000 C   0  0
   -2.5276   -1.4901    0.0000 C   0  0
   -2.9414   -2.2008    0.0000 N   0  0
   -2.5343   -2.9171    0.0000 C   0  0
   -1.7069   -2.9203    0.0000 N   0  0
   -1.2895   -2.2062    0.0000 C   0  0
   -0.4645   -2.2062    0.0000 O   0  0
   -2.9401   -0.7756    0.0000 O   0  0
   -2.9468   -3.6315    0.0000 O   0  0
   -0.6949   -1.1259    0.0000 N   0  0
   -0.0840   -1.7133    0.0000 C   0  0
    0.7120   -1.5948    0.0000 C   0  0
   -0.6068   -0.3006    0.0000 C   0  0
    0.0936    0.1281    0.0000 C   0  0
    0.8991   -0.1645    0.0000 C   0  0
  8  9  2  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
 19 20  1  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2  3  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 19  1  0
 11 12  1  0
 24 25  2  0
  4  3  1  0
 20 26  2  0
 12 13  1  0
 22 27  2  0
 13 14  2  0
 19 28  1  0
  6  7  2  0
 15 16  1  0
  5  4  1  0
  7  8  1  0
  3  5  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 32 33  1  0
 33  1  1  0
  1 30  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00076>
8.95860731484177

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.5697    0.2429    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7447    0.2475    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3304   -0.4608    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7368   -1.1781    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5618   -1.1827    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9805   -0.4699    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8588    1.4804    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5732    1.0679    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8588    2.3054    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1442    1.0679    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4297    1.4804    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2877    1.4804    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0022    1.0679    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7166    1.4804    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4252    1.9022    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1339    0.7687    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2999    2.1925    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0022    0.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2839   -0.9900    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9990   -1.4034    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7158   -0.9864    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7126   -0.1636    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0003   -2.2269    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7010   -2.6624    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6702   -3.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3701   -3.9217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0986   -3.5326    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1228   -2.7036    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4223   -2.2720    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2877   -0.1696    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7999   -3.9671    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5061   -4.3772    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3754   -4.6746    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2317   -3.2642    0.0000 F   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.11918640771921

><pIC50 value against TTDC00076>
8.63827216398241

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

  SciTegic03161210572D

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

><pIC50 value against TTDC00104>
6.30016227413275

><pIC50 value against TTDC00076>
5.70553377383841

$$$$

  SciTegic12011113542D

 41 46  0  0  0  0            999 V2000
    1.0830    2.2996    0.0000 C   0  0
    1.7149    1.7693    0.0000 N   0  0
    1.5717    0.9568    0.0000 C   0  0
    0.7964    0.6746    0.0000 C   0  0
    0.1645    1.2049    0.0000 C   0  0
    0.3077    2.0174    0.0000 N   0  0
    1.2262    3.1120    0.0000 O   0  0
    2.2037    0.4265    0.0000 O   0  0
   -0.6108    0.9228    0.0000 O   0  0
   -0.0251   -0.0147    0.0000 N   0  0
   -0.7771    0.3246    0.0000 C   0  0
   -1.5113   -0.0518    0.0000 C   0  0
   -1.6747   -0.8604    0.0000 N   0  0
   -1.1444   -1.4821    0.0000 C   0  0
   -0.3197   -1.4821    0.0000 C   0  0
    0.1784   -0.8142    0.0000 C   0  0
   -2.4706   -1.0604    0.0000 C   0  0
   -2.6977   -1.8582    0.0000 O   0  0
   -4.2330    0.1483    0.0000 N   0  0
   -3.8667   -0.5923    0.0000 N   0  0
   -3.0539   -0.4770    0.0000 C   0  0
   -2.9196    0.3538    0.0000 C   0  0
   -2.2051    0.7663    0.0000 C   0  0
   -2.2545    1.5903    0.0000 C   0  0
   -2.9689    2.0028    0.0000 C   0  0
   -3.6579    1.5478    0.0000 C   0  0
   -3.6579    0.7234    0.0000 C   0  0
   -5.0452    0.2866    0.0000 C   0  0
    1.3327   -0.2542    0.0000 C   0  0
    2.1577   -0.2542    0.0000 C   0  0
    2.5702   -0.9686    0.0000 C   0  0
    2.1577   -1.6831    0.0000 C   0  0
    1.3327   -1.6831    0.0000 C   0  0
    0.9202   -0.9686    0.0000 C   0  0
    2.5702   -2.3976    0.0000 O   0  0
    3.3952   -2.3976    0.0000 C   0  0
    3.8077   -1.6831    0.0000 C   0  0
    4.6327   -1.6831    0.0000 C   0  0
    5.0452   -2.3976    0.0000 C   0  0
    4.6327   -3.1120    0.0000 C   0  0
    3.8077   -3.1120    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 19 27  1  0
 22 27  2  0
 17 21  1  0
 19 28  1  0
 13 17  1  0
  4 10  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 32 35  1  0
  4 29  1  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00076>
6.66958622665081

$$$$

          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 TTDC00076>
8.88605664769316

$$$$

          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 TTDC00076>
8.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.24260397120698

><pIC50 value against TTDC00076>
8.48148606012211

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.5841   -4.9230    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2985   -5.3355    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5841   -4.0979    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2985   -6.1606    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0131   -6.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5841   -6.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0131   -4.9230    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8694   -5.3355    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1549   -4.9230    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0131   -4.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7276   -5.3355    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4356   -5.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4336   -6.5617    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1408   -6.9695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8491   -6.5604    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8458   -5.7389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1379   -5.3347    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3154   -6.0503    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1468   -4.6248    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7276   -3.6854    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4406   -4.1027    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1546   -3.6910    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1551   -2.8650    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4355   -2.4526    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7244   -2.8668    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5645   -6.9712    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5663   -7.7964    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2781   -6.5572    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.47495519296316

><pIC50 value against TTDC00076>
6.21183162885883

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

  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 TTDC00076>
7.82390874094432

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.41680122603138

><pIC50 value against TTDC00076>
6.87942606879415

$$$$

  SciTegic12011113542D

 47 52  0  0  0  0            999 V2000
   -1.0529   -0.4671    0.0000 N   0  0
   -0.2259   -0.4671    0.0000 C   0  0
   -5.1025    0.3427    0.0000 C   0  0
   -4.8559   -0.4471    0.0000 C   0  0
   -4.0515   -0.6290    0.0000 C   0  0
   -3.4905   -0.0182    0.0000 C   0  0
   -3.7419    0.7734    0.0000 C   0  0
   -4.5468    0.9496    0.0000 C   0  0
   -4.7961    1.7360    0.0000 O   0  0
   -4.2128    2.3194    0.0000 C   0  0
   -3.4126    2.1038    0.0000 C   0  0
   -3.0437    3.4838    0.0000 C   0  0
   -3.8417    3.6971    0.0000 C   0  0
   -2.8318    2.6861    0.0000 C   0  0
   -4.4277    3.1127    0.0000 C   0  0
   -3.8055   -1.4165    0.0000 C   0  0
   -4.6249   -1.5209    0.0000 C   0  0
   -4.9425   -2.2784    0.0000 N   0  0
   -4.4447   -2.9367    0.0000 C   0  0
   -3.6254   -2.8324    0.0000 N   0  0
   -3.3038   -2.0698    0.0000 C   0  0
   -2.4855   -1.9645    0.0000 O   0  0
   -5.1243   -0.8642    0.0000 O   0  0
   -4.7647   -3.6971    0.0000 O   0  0
   -2.8536   -0.9223    0.0000 N   0  0
   -2.1720   -1.4259    0.0000 C   0  0
   -1.3979   -1.2056    0.0000 C   0  0
   -2.8729   -0.0925    0.0000 C   0  0
   -2.2337    0.4230    0.0000 C   0  0
   -1.3972    0.2369    0.0000 C   0  0
    0.1866   -1.1815    0.0000 C   0  0
    0.1856    0.2456    0.0000 O   0  0
   -0.2235   -1.8951    0.0000 C   0  0
    0.1927   -2.6066    0.0000 C   0  0
    1.0185   -2.6020    0.0000 C   0  0
    1.4264   -1.8800    0.0000 C   0  0
    1.0042   -1.1693    0.0000 C   0  0
    1.4167   -0.4548    0.0000 C   0  0
    2.2379   -0.4548    0.0000 O   0  0
    2.6550    0.2677    0.0000 C   0  0
    3.4754    0.2677    0.0000 C   0  0
    2.2402    0.9862    0.0000 O   0  0
    3.8867   -0.4455    0.0000 C   0  0
    4.7109   -0.4459    0.0000 C   0  0
    5.1243    0.2690    0.0000 C   0  0
    4.7075    0.9859    0.0000 C   0  0
    3.8846    0.9828    0.0000 C   0  0
 17 23  2  0
  3  4  2  0
 19 24  2  0
  6  7  1  0
 16 25  1  0
  7  8  2  0
 10 15  1  0
 11 14  1  0
 14 12  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 29 30  1  0
 30  1  1  0
  1 27  1  0
 28 29  1  0
 13 15  2  0
  2 31  1  0
 16 17  1  0
  2 32  2  0
  8  3  1  0
 31 33  2  0
  4  5  1  0
 33 34  1  0
  8  9  1  0
 34 35  2  0
  1  2  1  0
 35 36  1  0
  9 10  1  0
 36 37  2  0
 37 31  1  0
 10 11  2  0
 37 38  1  0
 16 21  1  0
 38 39  1  0
 17 18  1  0
 39 40  1  0
 18 19  1  0
 40 41  1  0
 19 20  1  0
 40 42  2  0
 20 21  1  0
 41 43  2  0
  5 16  1  0
 43 44  1  0
  5  6  2  0
 44 45  2  0
 21 22  2  0
 45 46  1  0
 12 13  1  0
 46 47  2  0
 47 41  1  0
M  END

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00076>
6.92081875395237

$$$$

          11280715282D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    6.9750   -3.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6917   -5.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8292   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5500   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  5  3  1  6     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  1  7  1  1     0  0
  8 19  2  0     0  0
  9 10  2  0     0  0
 10 28  1  0     0  0
 11 25  1  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 11  2  0     0  0
 21  3  2  0     0  0
 22  9  1  0     0  0
 23  4  2  0     0  0
 24 14  1  0     0  0
 25 30  1  0     0  0
 26  7  2  0     0  0
 27  7  1  0     0  0
 28 17  1  0     0  0
 29 12  1  0     0  0
 30 31  1  0     0  0
 31 35  2  0     0  0
 32 29  1  0     0  0
 33 29  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 36 32  2  0     0  0
 37 13  2  0     0  0
 38 15  2  0     0  0
 39 19  1  0     0  0
 40 41  2  0     0  0
 41 38  1  0     0  0
 18 16  1  0     0  0
 36 31  1  0     0  0
 22 24  2  0     0  0
 13  8  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.81332613250026

><pIC50 value against TTDC00076>
6.11463877996849

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

  SciTegic08041117222D

 36 38  0  0  0  0            999 V2000
    9.8083  -23.3292    0.0000 S   0  0
   10.2152  -22.6115    0.0000 O   0  0
    9.3903  -22.6179    0.0000 O   0  0
    9.0995  -23.7458    0.0000 C   0  0
    8.3875  -24.1625    0.0000 C   0  0
    8.3875  -24.9875    0.0000 C   0  0
    9.0995  -25.3958    0.0000 O   0  0
    9.8115  -24.9875    0.0000 C   0  0
    9.8115  -24.1625    0.0000 C   0  0
    8.3792  -23.3333    0.0000 C   0  0
   10.5260  -23.7361    0.0000 C   0  0
   10.5287  -24.5594    0.0000 C   0  0
   11.2455  -24.9662    0.0000 C   0  0
   11.9577  -24.5481    0.0000 C   0  0
   11.9486  -23.7189    0.0000 C   0  0
   11.2312  -23.3158    0.0000 C   0  0
    8.3762  -22.5083    0.0000 O   0  0
    7.6662  -23.7484    0.0000 N   0  0
    6.9502  -23.3384    0.0000 O   0  0
   12.6759  -24.9540    0.0000 O   0  0
   13.3866  -24.5350    0.0000 C   0  0
   14.1048  -24.9410    0.0000 C   0  0
   14.8155  -24.5219    0.0000 C   0  0
   15.5337  -24.9279    0.0000 C   0  0
   16.2444  -24.5088    0.0000 C   0  0
   16.9626  -24.9148    0.0000 N   0  0
   16.2368  -23.6839    0.0000 O   0  0
   16.9701  -25.7397    0.0000 C   0  0
   16.2594  -26.1564    0.0000 C   0  0
   16.2666  -26.9806    0.0000 C   0  0
   16.9854  -27.3874    0.0000 C   0  0
   17.6984  -26.9639    0.0000 C   0  0
   17.6877  -26.1411    0.0000 C   0  0
   16.9940  -28.2123    0.0000 N   0  0
   16.2839  -28.6323    0.0000 C   0  0
   17.7128  -28.6173    0.0000 C   0  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 11  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00076>
6.30102999566398

$$$$

          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 TTDC00076>
7.95860731484177

$$$$

          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 TTDC00076>
8

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

  SciTegic05161214222D

 24 26  0  0  0  0            999 V2000
   13.6583    0.5667    0.0000 O   0  0
   12.8333    0.5667    0.0000 S   0  0
   13.2458   -0.1478    0.0000 O   0  0
   13.2462    2.6623    0.0000 C   0  0
   12.4212    2.6628    0.0000 S   0  0
   12.1640    1.8788    0.0000 C   0  0
   12.8330    1.3917    0.0000 N   0  0
   13.4983    1.8780    0.0000 C   0  0  2  0  0  0
   14.2829    1.6230    0.0000 C   0  0
   14.4544    0.8161    0.0000 O   0  0
   14.8961    2.1750    0.0000 N   0  0
   15.6807    1.9200    0.0000 O   0  0
   12.1198    0.1535    0.0000 C   0  0
   11.4054    0.5669    0.0000 C   0  0
   10.6919    0.1544    0.0000 C   0  0
   10.6922   -0.6715    0.0000 C   0  0
   11.4121   -1.0831    0.0000 C   0  0
   12.1228   -0.6682    0.0000 C   0  0
    9.9812   -1.0859    0.0000 C   0  0
    9.2655   -0.6733    0.0000 C   0  0
    8.5525   -1.0868    0.0000 C   0  0
    8.5539   -1.9127    0.0000 C   0  0
    9.2744   -2.3234    0.0000 C   0  0
    9.9845   -1.9075    0.0000 C   0  0
  7  2  1  0
  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  1
 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
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
6.63827216398241

$$$$

          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
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 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 TTDC00076>
8.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
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    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.2167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  6  2  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18  6  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 32  1  0     0  0
 23 26  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 21  1  0     0  0
 30 14  1  0     0  0
 31 10  1  0     0  0
 32 28  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 33  2  0     0  0
 10 17  2  0     0  0
 36 37  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          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
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    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 TTDC00076>
8.88605664769316

$$$$

  SciTegic04301217312D

 61 65  0  0  0  0            999 V2000
    3.0576   -4.9900    0.0000 N   0  0
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 36 61  1  0
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  1 60  1  0
 60 61  1  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00076>
7.13076828026902

$$$$

  SciTegic05061116452D

 25 27  0  0  0  0            999 V2000
    9.2934    1.9198    0.0000 C   0  0
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   10.0065    0.6798    0.0000 C   0  0
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  1  2  2  0
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 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -4.0833   -6.1542    0.0000 C   0  0
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   -4.8047   -7.3828    0.0000 C   0  0
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  8  9  1  0
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00076>
5.67985371388895

$$$$

          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 TTDC00076>
5.69897000433602

$$$$

  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 TTDC00076>
6.82390874094432

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
   14.3868    2.2795    0.0000 S   0  0
   14.7972    2.9951    0.0000 O   0  0
   13.9722    2.9927    0.0000 O   0  0
    7.9613    1.8622    0.0000 C   0  0
    7.2451    1.4508    0.0000 C   0  0
    7.2433    0.6294    0.0000 C   0  0
    7.9561    0.2132    0.0000 N   0  0
    8.6723    0.6246    0.0000 C   0  0
    8.6757    1.4522    0.0000 C   0  0
    8.6757    2.2749    0.0000 S   0  0
    9.0880    2.9894    0.0000 O   0  0
    8.2630    2.9892    0.0000 O   0  0
    9.3902    1.8625    0.0000 C   0  0
    9.3891    1.0352    0.0000 C   0  0
   10.1039    0.6223    0.0000 C   0  0
   10.8203    1.0356    0.0000 C   0  0
   10.8175    1.8662    0.0000 C   0  0
   10.1021    2.2753    0.0000 C   0  0
   11.5355    0.6243    0.0000 O   0  0
    7.2467    2.2745    0.0000 C   0  0
    7.2465    3.0995    0.0000 O   0  0
    6.5324    1.8619    0.0000 N   0  0
    5.8178    2.2742    0.0000 O   0  0
   12.2493    1.0379    0.0000 C   0  0
   12.9610    0.6261    0.0000 C   0  0
   13.6744    1.0390    0.0000 C   0  0
   13.6735    1.8649    0.0000 C   0  0
   12.9534    2.2761    0.0000 C   0  0
   12.2430    1.8608    0.0000 C   0  0
    7.9531   -0.6118    0.0000 C   0  0
   15.1025    1.8690    0.0000 C   0  0
    8.6659   -1.0228    0.0000 C   0  0
    9.3760   -1.4428    0.0000 C   0  0
 17 18  2  0
 18 13  1  0
 11 10  2  0
 16 19  1  0
 13 10  1  0
 10  4  1  0
 10 12  2  0
  4 20  1  0
  1  3  2  0
 20 21  2  0
  4  5  1  0
 20 22  1  0
 22 23  1  0
  2  1  2  0
 19 24  1  0
  4  9  1  0
 24 25  2  0
 13 14  2  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 14 15  1  0
 27 28  1  0
  6  7  1  0
 28 29  2  0
 29 24  1  0
 15 16  2  0
  7 30  1  0
 27  1  1  0
  7  8  1  0
  1 31  1  0
 16 17  1  0
 30 32  1  0
  8  9  1  0
 32 33  3  0
M  END

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00076>
7.08460016478773

$$$$

          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 TTDC00076>
8.4089353929735

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   13.3819   -9.7041    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3807  -10.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0956  -10.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8120  -10.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8091   -9.7005    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0938   -9.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6673   -9.2918    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0913   -8.4664    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5221   -9.2853    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2381   -9.6951    0.0000 S   0  0  3  0  0  0           0  0  0
   16.9500  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6485   -8.9794    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8311  -10.4127    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0421  -10.9200    0.0000 S   0  0  0  0  0  0           0  0  0
   17.8455  -11.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2546  -10.3771    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7039   -9.7682    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1823  -11.8413    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6970  -12.5098    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0335  -13.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8550  -13.3473    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3389  -12.6738    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9997  -11.9241    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1931  -14.0998    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7105  -14.7689    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
  1  2  2  0     0  0
  1  7  1  0     0  0
  3  4  2  0     0  0
  6  8  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
  5  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 15 18  1  0     0  0
  5  6  1  0     0  0
 21 24  1  0     0  0
 10 12  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.73518217699046

><pIC50 value against TTDC00076>
6.28232949699774

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -4.4694  -10.8627    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7549  -11.2752    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4694  -10.0377    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7549  -12.1003    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0404  -12.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4694  -12.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0404  -10.8627    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1839  -11.2752    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8983  -10.8627    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0404  -10.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3259  -11.2752    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6179  -11.6831    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6200  -12.5013    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9129  -12.9091    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2046  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2080  -11.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9157  -11.2745    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7381  -11.9899    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9069  -10.5646    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3259   -9.6252    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6130  -10.0426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8990   -9.6308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8986   -8.8049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6180   -8.3925    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3291   -8.8067    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5107  -12.9109    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5126  -13.7359    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2243  -12.4968    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.00348832784582

><pIC50 value against TTDC00076>
5.87614835903291

$$$$

          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 TTDC00076>
8.85387196432176

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.6871  -16.5501    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6858  -17.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3988  -17.7905    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1181  -17.3771    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1149  -16.5461    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3968  -16.1372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3974  -18.6155    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1111  -19.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1054  -19.8515    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8184  -20.2651    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5345  -19.8537    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5333  -19.0245    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8198  -18.6146    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3929  -15.3122    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6766  -14.9032    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9640  -15.3190    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2477  -14.9098    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5351  -15.3257    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2438  -14.0848    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8187  -14.9165    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9678  -16.1439    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1054  -14.8965    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8218  -15.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1016  -14.0715    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2488  -20.2664    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 18 20  1  0     0  0
  9 10  1  0     0  0
 16 21  1  6     0  0
  2  3  1  0     0  0
 14 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.89894064509189

><pIC50 value against TTDC00076>
6.0301183562535

$$$$

          11280715282D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    5.4500   -2.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1667   -3.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4500   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  5  4  1  6     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  1  7  1  1     0  0
  8 19  2  0     0  0
  9 23  1  0     0  0
 10  4  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 15  1  0     0  0
 19 21  1  0     0  0
 20  3  2  0     0  0
 21  9  2  0     0  0
 22  4  2  0     0  0
 23 27  1  0     0  0
 24  7  2  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 27 28  1  0     0  0
 28 32  1  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 11  2  0     0  0
 35 13  2  0     0  0
 36 19  1  0     0  0
 37 38  2  0     0  0
 38 35  1  0     0  0
 16 14  1  0     0  0
 17 18  1  0     0  0
 28 33  2  0     0  0
 11  8  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.19246497193115

><pIC50 value against TTDC00076>
6.67985371388895

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -3.1244    0.0000 C   0  0
    2.1395   -3.4066    0.0000 N   0  0
    1.5075   -2.8763    0.0000 C   0  0
    1.6508   -2.0638    0.0000 C   0  0
    2.4260   -1.7816    0.0000 C   0  0
    3.0580   -2.3119    0.0000 N   0  0
    3.5467   -3.6547    0.0000 O   0  0
    0.7323   -3.1584    0.0000 O   0  0
    2.5693   -0.9692    0.0000 O   0  0
    1.4645   -1.0076    0.0000 N   0  0
    0.6704   -0.7842    0.0000 C   0  0
    0.3409   -0.0189    0.0000 C   0  0
    0.7534    0.6956    0.0000 N   0  0
    1.5569    0.8439    0.0000 C   0  0
    2.1755    0.2980    0.0000 C   0  0
    2.1344   -0.5260    0.0000 C   0  0
    0.2629    1.3704    0.0000 C   0  0
   -0.5580    1.2883    0.0000 C   0  0
   -1.0312    1.9641    0.0000 C   0  0
    0.6022    2.1224    0.0000 O   0  0
   -0.6826    2.7118    0.0000 C   0  0
   -1.1558    3.3876    0.0000 C   0  0
   -0.8071    4.1353    0.0000 C   0  0
    0.0148    4.2072    0.0000 C   0  0
    0.4880    3.5314    0.0000 C   0  0
    0.1393    2.7837    0.0000 C   0  0
    0.5783   -2.0638    0.0000 C   0  0
    0.1658   -2.7783    0.0000 C   0  0
   -0.6592   -2.7783    0.0000 C   0  0
   -1.0717   -2.0638    0.0000 C   0  0
   -0.6592   -1.3493    0.0000 C   0  0
    0.1658   -1.3493    0.0000 C   0  0
   -1.8967   -2.0638    0.0000 O   0  0
   -2.3092   -2.7783    0.0000 C   0  0
   -1.8967   -3.4927    0.0000 C   0  0
   -2.3092   -4.2072    0.0000 C   0  0
   -3.1342   -4.2072    0.0000 C   0  0
   -3.5467   -3.4927    0.0000 C   0  0
   -3.1342   -2.7783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 19 21  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00076>
7.20760831050175

$$$$

  SciTegic02131210002D

 25 27  0  0  0  0            999 V2000
   19.6540   -8.8574    0.0000 O   0  0
   20.0711   -9.5747    0.0000 S   0  0
   20.4837   -8.8549    0.0000 O   0  0
   18.2028  -10.6173    0.0000 C   0  0
   19.0285  -10.6173    0.0000 C   0  0
   19.2855   -9.8325    0.0000 C   0  0
   18.6156   -9.3454    0.0000 S   0  0
   17.9500   -9.8325    0.0000 C   0  0
   17.2279   -9.4312    0.0000 C   0  0
   17.2179   -8.6074    0.0000 C   0  0
   16.4973   -8.2059    0.0000 C   0  0
   15.7878   -8.6301    0.0000 C   0  0
   15.8035   -9.4599    0.0000 C   0  0
   16.5246   -9.8576    0.0000 C   0  0
   20.7842   -9.9876    0.0000 N   0  0
   21.4981   -9.5728    0.0000 C   0  0  2  0  0  0
   21.4325   -8.7505    0.0000 C   0  0
   22.0364   -8.1846    0.0000 C   0  0
   22.1807  -10.0334    0.0000 C   0  0
   22.8527   -8.3004    0.0000 C   0  0
   22.9698   -9.7857    0.0000 N   0  0
   23.2660   -9.0139    0.0000 C   0  0
   22.0616  -10.8505    0.0000 O   0  0
   23.5353  -10.3874    0.0000 O   0  0
   15.0658   -8.2294    0.0000 C   0  0
  5  6  2  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 14  9  1  0
  7  8  1  0
  2 15  1  0
  8  4  2  0
 16 15  1  6
  6  2  1  0
 16 17  1  0
  2  1  2  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  3  2  2  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
  4  5  1  0
 20 22  1  0
 21 22  1  0
 10 11  1  0
 19 23  2  0
 21 24  1  0
 11 12  2  0
 12 25  1  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          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 TTDC00076>
6.05601112492623

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.35556141053216

><pIC50 value against TTDC00076>
6.86012091359876

$$$$

          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 TTDC00076>
7.7281583934635

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   12.7603  -17.5179    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9353  -17.5133    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5211  -18.2216    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9273  -18.9389    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7524  -18.9435    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1711  -18.2307    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0493  -16.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7638  -16.6929    0.0000 C   0  0  1  0  0  0           0  0  0
   12.0493  -15.4553    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3349  -16.6929    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6203  -16.2804    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4783  -16.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1927  -16.6929    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9073  -16.2804    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6157  -15.8587    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3245  -16.9921    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4905  -15.5683    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1927  -17.5179    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4745  -18.7508    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1895  -19.1642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9064  -18.7473    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9032  -17.9243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1909  -19.9877    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8916  -20.4232    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8608  -21.2471    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5606  -21.6825    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2892  -21.2934    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3135  -20.4644    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6129  -20.0328    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4783  -17.9304    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9904  -21.7280    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  2  0     0  0
  1  6  1  0     0  0
 14 17  2  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  1     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.88008458974201

><pIC50 value against TTDC00076>
6.53017798402184

$$$$

          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 TTDC00076>
7.95860731484177

$$$$

          11280714552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDC00076>
5.92081875395237

$$$$

  SciTegic12011113542D

 35 39  0  0  0  0            999 V2000
   -0.5426    2.1924    0.0000 C   0  0
    0.2326    1.9102    0.0000 N   0  0
    0.3759    1.0978    0.0000 C   0  0
   -0.2561    0.5675    0.0000 C   0  0
   -1.0314    0.8496    0.0000 C   0  0
   -1.1746    1.6621    0.0000 N   0  0
   -0.6859    3.0049    0.0000 O   0  0
    1.1511    0.8156    0.0000 O   0  0
   -1.6634    0.3193    0.0000 O   0  0
   -0.6686   -0.1470    0.0000 C   0  0
   -0.2561   -0.8615    0.0000 C   0  0
   -0.6686   -1.5759    0.0000 C   0  0
   -1.4936   -1.5759    0.0000 C   0  0
   -1.9061   -0.8615    0.0000 C   0  0
   -1.4936   -0.1470    0.0000 C   0  0
   -1.9061   -2.2904    0.0000 O   0  0
   -2.7311   -2.2904    0.0000 C   0  0
   -3.1436   -3.0049    0.0000 C   0  0
   -3.9686   -3.0049    0.0000 C   0  0
   -4.3811   -2.2904    0.0000 C   0  0
   -3.9686   -1.5759    0.0000 C   0  0
   -3.1436   -1.5759    0.0000 C   0  0
    0.3759    0.0372    0.0000 N   0  0
    1.1511    0.3193    0.0000 C   0  0
    1.7831   -0.2110    0.0000 C   0  0
    1.6398   -1.0234    0.0000 N   0  0
    0.8646   -1.3056    0.0000 C   0  0
    0.2326   -0.7753    0.0000 C   0  0
    2.2718   -1.5537    0.0000 C   0  0
    2.1286   -2.3662    0.0000 O   0  0
    3.0471   -1.2716    0.0000 C   0  0
    3.2745   -0.4641    0.0000 C   0  0
    4.0990   -0.4641    0.0000 C   0  0
    4.3811   -1.2250    0.0000 C   0  0
    3.7310   -1.7329    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  2  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 31 35  1  0
 29 31  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00076>
7.36653154442041

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.8959    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8946   -0.4150    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6076   -0.8280    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3269   -0.4146    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3237    0.4166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6056    0.8253    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6062   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3200   -2.0666    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3142   -2.8889    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0272   -3.3025    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7433   -2.8911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7421   -2.0619    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0286   -1.6521    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6017    1.6503    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3142    2.0661    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8854    2.0595    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1728    1.6436    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4565    2.0528    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1766    0.8186    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4642    0.4028    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0240    2.4841    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7315    1.3544    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8981    2.7784    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4577   -3.3039    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 15 21  1  0     0  0
  2  3  1  0     0  0
 15 22  2  0     0  0
 10 11  2  0     0  0
 15 23  2  0     0  0
  5  6  2  0     0  0
 11 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

          11280714592D 1   1.00000     0.00000     0

 30 32  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
    8.6667   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1542   -4.3500    0.0000 C   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
    3.7125   -3.2917    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
    8.1167   -2.9667    0.0000 C   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
    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
    9.1667   -1.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5292   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5292   -1.4917    0.0000 F   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
    7.3042   -2.8042    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
    7.8292   -4.3625    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
    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
  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 13  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  2  1  0     0  0
 15 24  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 27  1  0     0  0
 23 28  2  0     0  0
 24 10  2  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
  4 29  1  1     0  0
 30 17  1  0     0  0
 25 12  1  0     0  0
 11 15  2  0     0  0
 22 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280714442D 1   1.00000     0.00000     0

 33 36  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
    0.8167   -3.3917    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
    3.6750   -0.9167    0.0000 C   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
   -0.6125   -3.3917    0.0000 N   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
    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
    4.3875    0.3208    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
    5.1000    0.7333    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 10  1  0     0  0
 10  7  1  0     0  0
 11  3  2  0     0  0
 12 18  2  0     0  0
  7 13  1  1     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 21  2  0     0  0
 18 22  1  0     0  0
 19 13  1  0     0  0
  6 20  1  6     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 16  2  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
  2 33  1  1     0  0
  5  8  1  0     0  0
 25 29  2  0     0  0
 17 12  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00076>
8.26760624017703

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    7.8250   -5.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4250   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8500   -5.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3625   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8250   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -5.5792    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.4375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -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  9  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  4  2  0     0  0
  8  3  1  0     0  0
  3  9  1  6     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 23  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 11  2  0     0  0
 16  5  1  0     0  0
 17  5  2  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24  8  1  0     0  0
 25 28  1  0     0  0
 26 20  1  0     0  0
 27 19  2  0     0  0
 28 22  2  0     0  0
 29 21  1  0     0  0
 30 25  1  0     0  0
 31 11  1  0     0  0
 32 15  1  0     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
 23 27  1  0     0  0
  6 15  1  0     0  0
 32 34  2  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00076>
8.56863623584101

$$$$

  CDK    9/16/09,9:58

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6905   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    2.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    2.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    3.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  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 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  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 
 19 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 15 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 15 24  2  0  0  0  0 
 12  7  1  0  0  0  0 
  4 25  1  0  0  0  0 
  1  7  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00076>
7.33068311943389

$$$$

          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 TTDC00076>
8

$$$$

  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 TTDC00076>
8.31875876262441

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7194   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.8920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    2.5526    0.0000 C   0  0  0  0  0  0  0  0  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  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 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 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 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00076>
6.16115090926275

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 30  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
    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
    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
    8.1167   -2.9667    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
    7.8292   -4.3625    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
    7.3042   -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
    8.6625   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -1.5667    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  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 17  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 25  1  0     0  0
  4 21  1  1     0  0
 22 15  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 18 11  1  0     0  0
 10 13  2  0     0  0
 26 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.67778070526608

$$$$

          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 TTDC00076>
8.69897000433602

$$$$

          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 TTDC00076>
7.09691001300806

$$$$

  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 TTDC00076>
8.36653154442041

$$$$

          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 TTDC00076>
7.72124639904717

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.7417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292    0.9458    0.0000 N   0  0  0  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
    2.9875    0.3333    0.0000 N   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
    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
    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
    3.0167   -0.5667    0.0000 C   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
    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
    2.3042   -0.9792    0.0000 C   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
   -1.2708   -3.0417    0.0000 O   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    0.6708    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
    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
    3.1500   -4.0375    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
  6  5  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  9  2  0     0  0
 12 10  2  0     0  0
 13  6  1  0     0  0
 14 20  1  1     0  0
 15 13  1  0     0  0
 16 18  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19  7  2  0     0  0
 20 25  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 28  1  0     0  0
 13 26  1  6     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 22  1  0     0  0
 30 10  1  0     0  0
 31  9  1  0     0  0
 32 11  1  0     0  0
 33 12  1  0     0  0
 34 30  2  0     0  0
 35 31  2  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
  6 38  1  1     0  0
  2  4  1  0     0  0
 32 36  2  0     0  0
 27 25  2  0     0  0
 12 15  1  0     0  0
 37 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.9457700901366

><pIC50 value against TTDC00076>
6.55752023093555

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    3.0917   -2.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3750   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  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 17  1  0     0  0
 10  9  1  0     0  0
 11 19  2  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
 16 18  2  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 10  2  0     0  0
 21 11  1  0     0  0
 22  4  1  0     0  0
 23  8  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
 33 28  1  0     0  0
  9 15  2  0     0  0
 16 11  1  0     0  0
 32 31  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.35654732351381

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.9917   -2.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7042   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 24  2  0     0  0
 21 15  1  0     0  0
 22 29  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30  9  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 20 23  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   15.2861    1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2849    0.4393    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9997    0.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7162    0.4398    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7133    1.2703    0.0000 N   0  0  3  0  0  0           0  0  0
   15.9979    1.6795    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5715    1.6790    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9955    2.5045    0.0000 O   0  0  0  0  0  0           0  0  0
   17.4262    1.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1422    1.2757    0.0000 S   0  0  3  0  0  0           0  0  0
   18.8542    0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5527    1.9914    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7352    0.5581    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8531    0.0445    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5642   -0.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2754    0.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2710    0.8729    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5594    1.2782    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9913   -0.3624    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 10 12  2  0     0  0
  6  1  1  0     0  0
 10 13  2  0     0  0
  1  2  2  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.32975414692588

><pIC50 value against TTDC00076>
6.09205147838773

$$$$

          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 TTDC00076>
6.39794000867204

$$$$

          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 TTDC00076>
7.11350927482752

$$$$

  SciTegic11081110012D

 30 32  0  0  0  0            999 V2000
    1.5984    0.4972    0.0000 S   0  0
    1.5931   -0.3280    0.0000 O   0  0
    2.3066    0.0778    0.0000 O   0  0
    2.8346    1.2042    0.0000 C   0  0
    2.4213    0.4919    0.0000 C   0  0
    2.8236   -0.2238    0.0000 C   0  0
    3.6491   -0.2333    0.0000 O   0  0
    4.0706    0.4789    0.0000 C   0  0
    3.6584    1.2007    0.0000 C   0  0
   -0.4644    1.2232    0.0000 C   0  0
   -0.8749    0.5101    0.0000 C   0  0
   -0.4705   -0.2038    0.0000 C   0  0
    0.3544   -0.2106    0.0000 C   0  0
    0.7732    0.5026    0.0000 N   0  0
    0.3588    1.2225    0.0000 C   0  0
    2.0094    1.2096    0.0000 C   0  0
    3.2580    1.9166    0.0000 N   0  0
    4.0830    1.9112    0.0000 O   0  0
    2.8439    2.6303    0.0000 C   0  0
    3.2673    3.3427    0.0000 O   0  0
   -1.7000    0.5146    0.0000 C   0  0
   -2.1149    1.2320    0.0000 C   0  0
   -2.9399    1.2365    0.0000 C   0  0
   -3.3468    1.9514    0.0000 C   0  0
   -4.1590    1.9562    0.0000 C   0  0
   -4.5896    1.2429    0.0000 C   0  0
   -4.1754    0.5232    0.0000 C   0  0
   -3.3525    0.5218    0.0000 C   0  0
   -5.4148    1.2498    0.0000 F   0  0
   -2.9377   -0.1933    0.0000 C   0  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 26 29  1  0
 14 15  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
5.50863830616573

$$$$

          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 TTDC00076>
5.82390874094432

$$$$

          01220811382D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -2.3348    2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3359    1.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6211    1.0515    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9047    1.4648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9075    2.2953    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6229    2.7045    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1946    2.7105    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5214    2.3007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0507    1.0524    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.7708    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6419    0.3358    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4578    1.7700    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8170    0.3315    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4082   -0.3851    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0582   -0.3765    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8831   -0.3722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2994   -1.0845    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2919    0.3444    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1244   -1.0802    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5832   -0.3894    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 11 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.01772876696043

><pIC50 value against TTDC00076>
5.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.08144546944973

><pIC50 value against TTDC00076>
6.17979854051436

$$$$

          11280715202D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
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 10  6  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
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 15 45  1  0     0  0
 16  1  2  0     0  0
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 18 12  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21  4  2  0     0  0
 22  5  2  0     0  0
 23  9  2  0     0  0
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 27 32  1  0     0  0
 28 33  2  0     0  0
 29 17  1  0     0  0
 30 19  1  0     0  0
 31 20  1  0     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 34 25  1  0     0  0
 35  7  1  0     0  0
 36  7  1  0     0  0
  6 37  1  1     0  0
 38 47  1  0     0  0
 39 41  1  0     0  0
 40 19  1  0     0  0
 41 20  2  0     0  0
 11 42  1  1     0  0
 43 36  1  0     0  0
 44 35  1  0     0  0
 45 46  1  0     0  0
 46 37  1  0     0  0
 47 48  1  0     0  0
 48 42  1  0     0  0
 14 27  2  0     0  0
 13  4  1  0     0  0
 39 40  2  0     0  0
 26 44  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.19382002601611

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7819   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3415    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0591    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4820    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2050    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   -0.4491    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 
 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  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 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 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 17  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>
5.88605664769316

><pIC50 value against TTDC00076>
6.38721614328026

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
   -3.8964  -23.0593    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1819  -23.4718    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8964  -22.2342    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6110  -23.4718    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3254  -23.0593    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4675  -23.0593    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7530  -23.4718    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0385  -23.0593    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3300  -22.6376    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6213  -23.7710    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4552  -22.3472    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7530  -24.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4709  -24.7054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4713  -25.5297    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7562  -25.9431    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0394  -25.5262    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0426  -24.7032    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0850  -28.0260    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3851  -28.4614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3434  -28.0723    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3676  -27.2433    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3329  -26.8117    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1819  -24.2968    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0447  -28.5069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8964  -24.7093    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6108  -24.2943    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3247  -24.7061    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3251  -25.5320    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6057  -25.9443    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8946  -25.5301    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6027  -26.7693    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3158  -27.1843    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 31 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00076>
9.20760831050175

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.2375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.1417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -3.5167    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  8  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14 15  1  0     0  0
 15 20  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22  7  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 14  2  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 27  2  0     0  0
 30 24  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
 21 15  2  0     0  0
  5 13  1  0     0  0
 29 23  1  0     0  0
 28 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
5.95860731484178

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
   -4.3960   -6.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6816   -7.1455    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.3960   -5.9080    0.0000 O   0  0  0  0  0  0           0  0  0
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   -5.8251   -6.7330    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9671   -6.7330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2526   -7.1455    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5381   -6.7330    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8296   -6.3114    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -7.4449    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9549   -6.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2526   -7.9706    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9705   -8.3793    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -9.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2558   -9.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5389   -9.1999    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5421   -8.3770    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2545  -10.4404    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.1562  -11.7461    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1319  -10.9172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8325  -10.4854    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.3960   -8.3831    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.3960   -9.2081    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1126   -9.6192    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1129  -10.4434    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3979  -10.8568    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6811  -10.4398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6842   -9.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1105   -7.9706    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
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 15 18  1  0     0  0
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 18 19  1  0     0  0
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 19 20  2  0     0  0
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 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  1     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
 27 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          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 TTDC00076>
9

$$$$

  SciTegic12011113542D

 43 47  0  0  0  0            999 V2000
   -0.2385   -0.2964    0.0000 N   0  0
    0.5865   -0.2964    0.0000 C   0  0
   -4.2882    0.5145    0.0000 C   0  0
   -4.0416   -0.2753    0.0000 C   0  0
   -3.2371   -0.4572    0.0000 C   0  0
   -2.6761    0.1537    0.0000 C   0  0
   -2.9275    0.9453    0.0000 C   0  0
   -3.7325    1.1215    0.0000 C   0  0
   -3.9818    1.9080    0.0000 O   0  0
   -3.3984    2.4913    0.0000 C   0  0
   -2.5983    2.2758    0.0000 C   0  0
   -2.2294    3.6558    0.0000 C   0  0
   -3.0274    3.8691    0.0000 C   0  0
   -2.0175    2.8582    0.0000 C   0  0
   -3.6134    3.2847    0.0000 C   0  0
   -2.9911   -1.2446    0.0000 C   0  0
   -3.8106   -1.3490    0.0000 C   0  0
   -4.1281   -2.1066    0.0000 N   0  0
   -3.6302   -2.7648    0.0000 C   0  0
   -2.8109   -2.6605    0.0000 N   0  0
   -2.4894   -1.8979    0.0000 C   0  0
   -1.6711   -1.7925    0.0000 O   0  0
   -4.3100   -0.6923    0.0000 O   0  0
   -3.9502   -3.5252    0.0000 O   0  0
   -2.0393   -0.7504    0.0000 N   0  0
   -1.3577   -1.2539    0.0000 C   0  0
   -0.5836   -1.0336    0.0000 C   0  0
   -2.0585    0.0794    0.0000 C   0  0
   -1.4194    0.5950    0.0000 C   0  0
   -0.5828    0.4088    0.0000 C   0  0
    0.9990    0.4181    0.0000 O   0  0
    0.9990   -1.0108    0.0000 C   0  0
    0.5908   -1.7233    0.0000 C   0  0
    1.0089   -2.4359    0.0000 C   0  0
    1.8328   -2.4302    0.0000 C   0  0
    2.2407   -1.7042    0.0000 C   0  0
    1.8222   -0.9996    0.0000 C   0  0
    3.0657   -1.7042    0.0000 O   0  0
    3.4765   -2.4157    0.0000 C   0  0
    4.3100   -2.4157    0.0000 C   0  0
    0.5964   -3.1503    0.0000 O   0  0
   -0.2265   -3.1503    0.0000 C   0  0
   -0.6415   -3.8691    0.0000 C   0  0
  5 16  1  0
  5  6  2  0
 21 22  2  0
 12 13  1  0
 17 23  2  0
  3  4  2  0
 19 24  2  0
  6  7  1  0
 16 25  1  0
  7  8  2  0
 10 15  1  0
 11 14  1  0
 14 12  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 29 30  1  0
 30  1  1  0
  1 27  1  0
 28 29  1  0
 13 15  2  0
  2 31  2  0
 16 17  1  0
  2 32  1  0
  8  3  1  0
 32 33  2  0
  4  5  1  0
 33 34  1  0
  8  9  1  0
 34 35  2  0
  1  2  1  0
 35 36  1  0
  9 10  1  0
 36 37  2  0
 37 32  1  0
 10 11  2  0
 36 38  1  0
 16 21  1  0
 38 39  1  0
 17 18  1  0
 39 40  1  0
 18 19  1  0
 34 41  1  0
 19 20  1  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
M  END

><pIC50 value against TTDC00104>
6.57024771999759

><pIC50 value against TTDC00076>
5.92445303860747

$$$$

  CDK    9/16/09,9:58

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.7972  -16.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507  -15.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939  -15.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728  -16.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782  -16.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295  -14.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831  -15.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906  -14.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649  -15.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574  -16.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541  -15.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358  -15.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753  -16.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1591  -17.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365  -18.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286  -17.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404  -17.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615  -16.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119  -18.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089  -18.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922  -18.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2757  -19.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8581  -20.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561  -20.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8684  -19.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844  -18.7077    0.0000 C   0  0  0  0  0  0  0  0  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 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.53760200210104

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00076>
5.74787544749436

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 31  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
    7.0417   -2.0167    0.0000 N   0  3  0  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
    2.8875   -3.2875    0.0000 O   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
    7.3042   -2.8042    0.0000 C   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
    6.7667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.4000    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2375   -1.8542    0.0000 O   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
    7.0292   -4.1917    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
    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
    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
    8.1167   -2.9667    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
    7.8292   -4.3625    0.0000 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 10  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 14  2  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  2  1  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 22  1  0     0  0
 21  7  1  0     0  0
 22 18  1  0     0  0
 23 11  2  0     0  0
 24 17  1  0     0  0
  4 25  1  1     0  0
 26 21  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 20  2  0     0  0
 24 13  1  0     0  0
 12 18  2  0     0  0
 10 27  1  0     0  0
M  CHG  2   5   1  15  -1
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00076>
7.01772876696043

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    5.7417  -14.3792    0.0000 C   0  0
    5.0250  -14.7875    0.0000 C   0  0
    5.0203  -15.6078    0.0000 C   0  0
    5.7306  -16.0259    0.0000 O   0  0
    6.4473  -15.6176    0.0000 C   0  0
    6.4537  -14.7911    0.0000 C   0  0
    7.1736  -14.3791    0.0000 C   0  0
    7.1724  -15.2065    0.0000 C   0  0
    7.8872  -15.6194    0.0000 C   0  0
    8.6037  -15.2060    0.0000 C   0  0
    8.6008  -14.3755    0.0000 C   0  0
    7.8854  -13.9664    0.0000 C   0  0
    9.3165  -15.6212    0.0000 N   0  0
    9.3158  -16.4471    0.0000 C   0  0
   10.0268  -16.8584    0.0000 C   0  0
   10.7430  -16.4483    0.0000 N   0  0
   10.7437  -15.6223    0.0000 C   0  0
   10.0282  -15.2065    0.0000 C   0  0
   11.4528  -16.8583    0.0000 C   0  0
   11.4496  -17.6844    0.0000 C   0  0
   12.1623  -18.0984    0.0000 C   0  0
   12.8787  -17.6874    0.0000 C   0  0
   12.8778  -16.8582    0.0000 C   0  0
   12.1645  -16.4479    0.0000 C   0  0
    6.4590  -13.9668    0.0000 S   0  0
    5.0301  -13.9671    0.0000 C   0  0
    4.3157  -14.3798    0.0000 N   0  0
    5.0299  -13.1421    0.0000 O   0  0
    3.6011  -13.9675    0.0000 O   0  0
    5.8708  -13.3792    0.0000 O   0  0
    7.0417  -13.3792    0.0000 O   0  0
   13.5928  -18.1006    0.0000 O   0  0
   13.5920  -18.9256    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
7.73518217699046

><pIC50 value against TTDC00076>
6.14146280243036

$$$$

  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 TTDC00076>
7.11350927482752

$$$$

  CDK    9/16/09,9:57

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2569   -9.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -9.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705  -10.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -8.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -7.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -7.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -7.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -8.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -7.4388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -7.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -8.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -6.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -7.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -5.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -7.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -6.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984  -10.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983  -11.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125  -11.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272  -11.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233  -10.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -9.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -9.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521  -10.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563  -11.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727  -11.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 17  2  0  0  0  0 
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 20  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 21  2  0  0  0  0 
  6  1  1  0  0  0  0 
 18 22  1  0  0  0  0 
  8 13  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  4 24  1  0  0  0  0 
 11 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  8  9  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.27654432796481

><pIC50 value against TTDC00076>
5.61618463401957

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -3.3802  -14.6835    0.0000 C   0  0
   -4.0970  -15.0919    0.0000 C   0  0
   -4.1017  -15.9125    0.0000 C   0  0
   -3.3912  -16.3307    0.0000 O   0  0
   -2.6744  -15.9223    0.0000 C   0  0
   -2.6680  -15.0955    0.0000 C   0  0
   -1.9479  -14.6834    0.0000 C   0  0
   -1.9490  -15.5111    0.0000 C   0  0
   -1.2340  -15.9241    0.0000 C   0  0
   -0.5174  -15.5106    0.0000 C   0  0
   -0.5202  -14.6798    0.0000 C   0  0
   -1.2358  -14.2706    0.0000 C   0  0
    0.1957  -15.9259    0.0000 N   0  0
    0.1950  -16.7520    0.0000 C   0  0
    0.9063  -17.1635    0.0000 C   0  0
    1.6227  -16.7532    0.0000 C   0  0
    1.6234  -15.9270    0.0000 C   0  0
    0.9076  -15.5111    0.0000 C   0  0
    2.3326  -17.1634    0.0000 C   0  0
    2.3294  -17.9897    0.0000 C   0  0
    3.0424  -18.4038    0.0000 C   0  0
    3.7589  -17.9927    0.0000 C   0  0
   -2.6626  -14.2710    0.0000 S   0  0
   -4.0920  -14.2713    0.0000 C   0  0
   -4.8065  -14.6841    0.0000 N   0  0
   -4.0922  -13.4461    0.0000 O   0  0
   -5.5213  -14.2717    0.0000 O   0  0
   -3.2510  -13.6832    0.0000 O   0  0
   -2.0798  -13.6832    0.0000 O   0  0
    3.0356  -16.7563    0.0000 C   0  0
    3.7527  -17.1638    0.0000 C   0  0
    4.4620  -16.7464    0.0000 C   0  0
    4.4553  -15.9219    0.0000 C   0  0
    3.7334  -15.5165    0.0000 C   0  0
    3.0271  -15.9361    0.0000 C   0  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 22 31  1  0
 30 19  1  0
 16 19  1  0
  4  5  1  0
  7 23  1  0
 23  1  1  0
 11 12  2  0
  1 24  1  0
 12  7  1  0
 24 25  1  0
 13 14  1  0
 24 26  2  0
  5  6  1  0
 25 27  1  0
 23 28  2  0
  1  2  1  0
 23 29  2  0
  7  8  2  0
  1  6  1  0
 30 31  1  0
  8  9  1  0
 31 32  2  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 33 34  2  0
 15 16  1  0
 34 35  1  0
 35 30  2  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00076>
5.6018863082695

$$$$

          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 TTDC00076>
10

$$$$

  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 TTDC00076>
8.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.05060999335509

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

  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 TTDC00076>
6.94692155651658

$$$$

          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 TTDC00076>
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 TTDC00076>
8.44369749923271

$$$$

  SciTegic01091216402D

 30 32  0  0  0  0            999 V2000
   10.7986   -3.1708    0.0000 C   0  0
   10.7974   -3.9982    0.0000 C   0  0
   11.5122   -4.4110    0.0000 C   0  0
   12.2287   -3.9977    0.0000 C   0  0
   12.2258   -3.1672    0.0000 C   0  0
   11.5104   -2.7580    0.0000 C   0  0
   12.9387   -2.7520    0.0000 O   0  0
   13.6547   -3.1618    0.0000 C   0  0
   13.6545   -3.9844    0.0000 C   0  0
   14.3697   -4.3942    0.0000 C   0  0
   15.0836   -3.9789    0.0000 C   0  0
   15.0778   -3.1497    0.0000 C   0  0
   14.3620   -2.7437    0.0000 C   0  0
   15.8001   -4.3878    0.0000 S   0  0
   16.5125   -3.9716    0.0000 C   0  0
   17.2291   -4.3805    0.0000 C   0  0
   17.6442   -5.0883    0.0000 S   0  0
   18.0530   -4.3717    0.0000 C   0  0
   15.3833   -5.1000    0.0000 O   0  0
   16.2083   -5.1000    0.0000 O   0  0
   10.0826   -4.4101    0.0000 N   0  0
    9.3685   -3.9970    0.0000 C   0  0
    8.6537   -4.4090    0.0000 C   0  0  1  0  0  0
    9.3691   -3.1720    0.0000 O   0  0
    7.9395   -3.9959    0.0000 N   0  0
    8.6530   -5.2340    0.0000 C   0  0
    7.9382   -5.6459    0.0000 C   0  0
    7.9376   -6.4709    0.0000 C   0  0
    7.2228   -6.8828    0.0000 O   0  0
    8.6517   -6.8840    0.0000 O   0  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  7  8  1  0
  8  9  2  0
 14 19  2  0
  4  5  1  0
 14 20  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 23 26  1  6
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 11 14  1  0
 28 30  2  0
M  END

><pIC50 value against TTDC00104>
7.16115090926274

><pIC50 value against TTDC00076>
5.36653154442041

$$$$

          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 TTDC00076>
7.04575749056067

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

          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 TTDC00076>
8.38721614328026

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.3400  -15.4645    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0545  -15.8770    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3400  -14.6395    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6255  -15.8770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9110  -15.4645    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7690  -15.4645    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4834  -15.8770    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1979  -15.4645    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9064  -15.0428    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6151  -16.1763    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7812  -14.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4834  -16.7020    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7656  -17.1108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7651  -17.9350    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4802  -18.3483    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1970  -17.9314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1938  -17.1085    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4816  -19.1719    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1823  -19.6074    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1515  -20.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8513  -20.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5799  -20.4775    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6041  -19.6486    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9036  -19.2169    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0545  -16.7020    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2811  -20.9121    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3400  -17.1145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6257  -16.6995    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9118  -17.1113    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9113  -17.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6307  -18.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3418  -17.9353    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6337  -19.1746    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00076>
9.05060999335509

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    3.9125   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5000   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3625   -6.1500    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1125   -3.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6250   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -5.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5750   -6.9417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0583   -5.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7750   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7375   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6542   -3.8667    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2667   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7250   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -3.2125    0.0000 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 13  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13 28  1  0     0  0
 14 12  2  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22 29  1  0     0  0
 23  6  1  0     0  0
 24  6  2  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 22  1  0     0  0
 31  7  1  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 30  2  0     0  0
 37 34  2  0     0  0
 32 29  1  0     0  0
 15  8  2  0     0  0
 28 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00076>
7.43179827593301

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7527   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516   -8.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -8.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646   -7.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -6.3372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583   -6.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5997   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1691   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -8.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -7.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3110   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276   -5.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7366   -3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3061   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  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 
M  END

><pIC50 value against TTDC00104>
6.29242982390206

><pIC50 value against TTDC00076>
5.13667713987954

$$$$

  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 TTDC00076>
6.2518119729938

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    5.1167   -3.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3542   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -3.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7667   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -2.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11 19  2  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  1  0     0  0
  8 15  1  6     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  9  1  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 27  2  0     0  0
 32 29  1  0     0  0
 11 20  1  0     0  0
  3  4  1  0     0  0
 32 30  2  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00076>
6.23657200643706

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

  SciTegic12011113542D

 41 46  0  0  0  0            999 V2000
    2.9147   -2.3759    0.0000 C   0  0
    2.1395   -2.6581    0.0000 N   0  0
    1.5075   -2.1278    0.0000 C   0  0
    1.6508   -1.3153    0.0000 C   0  0
    2.4260   -1.0332    0.0000 C   0  0
    3.0580   -1.5635    0.0000 N   0  0
    3.5467   -2.9062    0.0000 O   0  0
    0.7323   -2.4100    0.0000 O   0  0
    2.5693   -0.2207    0.0000 O   0  0
    1.4645   -0.2591    0.0000 N   0  0
    0.6704   -0.0357    0.0000 C   0  0
    0.3409    0.7296    0.0000 C   0  0
    0.7534    1.4441    0.0000 N   0  0
    1.5569    1.5923    0.0000 C   0  0
    2.1755    1.0465    0.0000 C   0  0
    2.1344    0.2225    0.0000 C   0  0
    0.2629    2.1189    0.0000 C   0  0
    0.6022    2.8709    0.0000 O   0  0
   -0.9723    1.3233    0.0000 O   0  0
   -0.5598    2.0378    0.0000 C   0  0
   -1.1070    2.6526    0.0000 C   0  0
   -1.8623    2.3208    0.0000 C   0  0
   -1.7802    1.4999    0.0000 C   0  0
   -2.6143    2.6601    0.0000 C   0  0
   -3.2842    2.1786    0.0000 C   0  0
   -3.2020    1.3577    0.0000 C   0  0
   -2.4500    1.0183    0.0000 C   0  0
   -0.9314    3.4587    0.0000 C   0  0
    0.5783   -1.3153    0.0000 C   0  0
    0.1658   -2.0298    0.0000 C   0  0
   -0.6592   -2.0298    0.0000 C   0  0
   -1.0717   -1.3153    0.0000 C   0  0
   -0.6592   -0.6008    0.0000 C   0  0
    0.1658   -0.6008    0.0000 C   0  0
   -1.8967   -1.3153    0.0000 O   0  0
   -2.3092   -2.0298    0.0000 C   0  0
   -1.8967   -2.7443    0.0000 C   0  0
   -2.3092   -3.4587    0.0000 C   0  0
   -3.1342   -3.4587    0.0000 C   0  0
   -3.5467   -2.7443    0.0000 C   0  0
   -3.1342   -2.0298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 19 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  2  0
 22 24  2  0
 17 20  1  0
 21 28  1  0
 13 17  1  0
  4 10  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 32 35  1  0
  4 29  1  0
M  END

><pIC50 value against TTDC00104>
8.59345981956604

><pIC50 value against TTDC00076>
8.54060751224077

$$$$

          11280715512D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   11.0669    2.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4534    2.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6325    1.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4213    1.3515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0328    1.9121    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8494    2.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6728    2.6624    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0623    2.1061    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2818    2.3590    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6713    1.8027    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1026    3.1634    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2416    1.3018    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0285    1.0489    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6730   -0.3980    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8448   -0.3515    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1145   -1.0937    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9117   -0.8780    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9564   -0.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6545    0.3967    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4888   -1.4653    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2784   -2.2537    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4729   -2.4736    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8958   -1.8851    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2078    0.2401    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8299    1.6630    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6245    1.4204    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4197    1.1768    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6092    0.3752    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3947    0.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0005    0.6959    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8102    1.4989    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0230    1.7408    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4141    2.0645    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2058    1.8244    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          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 TTDC00076>
6.79588001734407

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

  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 TTDC00076>
6.18045606445813

$$$$

          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
    4.5917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.3417    0.0000 N   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
    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  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 23  2  0     0  0
 21 20  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 20 22  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00076>
6.60554831917378

$$$$

          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 TTDC00076>
6.12436006299583

$$$$

  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 TTDC00076>
6.49214412830417

$$$$

          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 TTDC00076>
8.30102999566398

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   11.1521    1.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1546    0.7082    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8756    0.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5857    0.6984    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5812    1.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8697    1.9303    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2923    1.9349    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0280    1.5262    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7276    1.9416    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6935    2.7891    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0024    3.1572    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3031    2.7413    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4390    0.2975    0.0000 S   0  0  3  0  0  0           0  0  0
   10.0282    1.0132    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8543   -0.4181    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7279   -0.1177    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0122    0.2975    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3011   -0.1177    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0122    1.1190    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7279   -0.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0122   -1.3546    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3078   -2.6589    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5266   -2.3936    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5636   -3.4454    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3871   -3.4367    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6277   -2.6413    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4121   -2.3810    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8003   -4.1566    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3906   -4.8710    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5634   -4.8793    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1503   -4.1628    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0122   -2.1760    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4092    3.2045    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1132    2.7939    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.07572071393812

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.3767507096021

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    8.3250   -5.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -6.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9917   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
   11.1167   -5.7750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4375   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -6.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4917   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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   16.0417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  7  1  0     0  0
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 16  6  1  0     0  0
 17  9  1  0     0  0
 18 17  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
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 25 33  2  0     0  0
 26 32  1  0     0  0
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 31 30  1  0     0  0
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 36 31  1  0     0  0
  3  6  1  0     0  0
 10 18  1  0     0  0
 22 23  1  0     0  0
 26 20  2  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    2.7042   -8.9667    0.0000 C   0  0
    2.7042   -9.7917    0.0000 C   0  0
    3.4162  -10.2000    0.0000 O   0  0
    4.1282   -9.7917    0.0000 C   0  0
    4.1282   -8.9667    0.0000 C   0  0
    3.4162   -8.5500    0.0000 C   0  0
    2.6768   -8.1640    0.0000 C   0  0
    1.9810   -8.6072    0.0000 N   0  0
    2.6409   -7.3398    0.0000 O   0  0
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    7.6352  -12.8984    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
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 29 30  2  0
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  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00076>
6.36653154442041

$$$$

          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 TTDC00076>
7

$$$$

  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
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   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
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   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
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   16.5829   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9358   -1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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 
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 21 22  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
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 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 TTDC00076>
7.95860731484177

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -3.0298    0.0000 C   0  0
    2.1395   -3.3120    0.0000 N   0  0
    1.5075   -2.7817    0.0000 C   0  0
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   -0.5580    1.3829    0.0000 C   0  0
   -1.0312    2.0587    0.0000 C   0  0
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   -1.0888    3.5244    0.0000 C   0  0
   -0.5006    4.1126    0.0000 C   0  0
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   -0.6592   -2.6837    0.0000 C   0  0
   -1.0717   -1.9692    0.0000 C   0  0
   -0.6592   -1.2547    0.0000 C   0  0
    0.1658   -1.2547    0.0000 C   0  0
   -1.8967   -1.9692    0.0000 O   0  0
   -2.3092   -2.6837    0.0000 C   0  0
   -1.8967   -3.3982    0.0000 C   0  0
   -2.3092   -4.1126    0.0000 C   0  0
   -3.1342   -4.1126    0.0000 C   0  0
   -3.5467   -3.3982    0.0000 C   0  0
   -3.1342   -2.6837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 25  1  0
 19 21  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.80966830182971

$$$$

          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
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   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
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   18.8347  -11.4723    0.0000 C   0  0  0  0  0  0           0  0  0
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   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
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   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
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  2  5  1  0     0  0
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  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 TTDC00076>
7.34678748622466

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   14.9766   -8.0345    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9754   -8.8621    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6883   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4077   -8.8615    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4045   -8.0305    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6863   -7.6217    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6870  -10.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4008  -10.5136    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3951  -11.3360    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1080  -11.7496    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8242  -11.3382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8229  -10.5089    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1093  -10.0990    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6825   -6.7967    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3951   -6.3808    0.0000 S   0  0  3  0  0  0           0  0  0
   14.9662   -6.3876    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2536   -6.8033    0.0000 C   0  0  1  0  0  0           0  0  0
   17.1049   -5.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8123   -7.0926    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9788   -5.6686    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5372   -6.3943    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8247   -6.8101    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5333   -5.5693    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1083   -6.4009    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2575   -7.6283    0.0000 O   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 17 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 17 25  1  6     0  0
M  END

><pIC50 value against TTDC00104>
6.60730304674033

><pIC50 value against TTDC00076>
7.4089353929735

$$$$

          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 TTDC00076>
9.15490195998574

$$$$

  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 TTDC00076>
5.63827216398241

$$$$

  SciTegic01161211222D

 21 21  0  0  0  0            999 V2000
   14.6569   -0.1791    0.0000 C   0  0
   14.6557   -1.0065    0.0000 C   0  0
   15.3706   -1.4194    0.0000 C   0  0
   16.0870   -1.0060    0.0000 C   0  0
   16.0841   -0.1755    0.0000 C   0  0
   15.3688    0.2336    0.0000 C   0  0
   15.3663    1.0586    0.0000 S   0  0
   15.7835    1.7720    0.0000 N   0  0
   16.6085    1.7659    0.0000 C   0  0
   17.0157    1.0483    0.0000 C   0  0
   16.5979    0.3370    0.0000 O   0  0
   17.8407    1.0422    0.0000 N   0  0
   18.2478    0.3247    0.0000 O   0  0
   15.3764    2.4895    0.0000 O   0  0
   15.7941    3.2009    0.0000 C   0  0
   15.3870    3.9184    0.0000 C   0  0
   16.6191    3.1948    0.0000 C   0  0
   14.6458    0.6542    0.0000 O   0  0
   14.6458    1.4750    0.0000 O   0  0
   15.3704   -2.2444    0.0000 O   0  0
   16.0847   -2.6570    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
  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  1  0
M  END

><pIC50 value against TTDC00104>
5.30980391997149

><pIC50 value against TTDC00076>
5.46852108295775

$$$$

  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 TTDC00076>
8.95860731484177

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
8.16115090926274

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.6883  -23.5680    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4028  -23.9805    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6883  -22.7430    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9738  -23.9805    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2594  -23.5680    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1173  -23.5680    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8318  -23.9805    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5463  -23.5680    0.0000 S   0  0  3  0  0  0           0  0  0
    8.2548  -23.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9635  -24.2797    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1295  -22.8560    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8318  -24.8055    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1138  -25.2142    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1135  -26.0385    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8285  -26.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5454  -26.0349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5422  -25.2120    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8299  -27.2753    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5307  -27.7108    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4997  -28.5347    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1997  -28.9701    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9281  -28.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9524  -27.7521    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2518  -27.3204    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4028  -24.8055    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6295  -29.0157    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6883  -25.2181    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9741  -24.8030    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2600  -25.2149    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6902  -26.0389    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9791  -26.4531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2647  -26.0398    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5516  -26.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5518  -27.2771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2710  -27.6885    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9812  -27.2740    0.0000 C   0  0  0  0  0  0           0  0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 29 32  2  0     0  0
 14 15  2  0     0  0
 31 30  2  0     0  0
 30 27  1  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 16 17  2  0     0  0
 33 34  2  0     0  0
 17 12  1  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00076>
7.06550154875643

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.67778070526608

><pIC50 value against TTDC00076>
9.38721614328026

$$$$

          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
    6.7292   -6.2667    0.0000 F   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
    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 TTDC00076>
9.22184874961636

$$$$

          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 TTDC00076>
8.27572413039921

$$$$

          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 TTDC00076>
6.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.14874165128093

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          11280715142D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
6

$$$$

          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 TTDC00076>
6.88605664769316

$$$$

          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 TTDC00076>
9.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 59 63  0     0  0            999 V2000
    7.8917   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3250   -3.6417    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1792   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4375   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3250   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  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  1  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 18  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 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28  3  1  0     0  0
 29  2  1  0     0  0
 30 12  1  0     0  0
 31  8  1  0     0  0
 32 26  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 40  1  0     0  0
 36 31  1  0     0  0
 37 18  1  0     0  0
 38 27  1  0     0  0
 39 19  1  0     0  0
 40 36  1  0     0  0
 41 33  1  0     0  0
 42 33  2  0     0  0
 43 34  2  0     0  0
 44 34  1  0     0  0
 45 35  2  0     0  0
 46 35  1  0     0  0
 47 38  1  0     0  0
 48 38  1  0     0  0
 49 37  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 45  1  0     0  0
 53 42  1  0     0  0
 54 43  1  0     0  0
 55 44  2  0     0  0
 56 41  2  0     0  0
 57 55  1  0     0  0
 58 53  2  0     0  0
 59 51  1  0     0  0
 11 19  1  0     0  0
 39 50  2  0     0  0
 52 59  2  0     0  0
 56 58  1  0     0  0
 54 57  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00076>
7.65757731917779

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.43415218132648

><pIC50 value against TTDC00076>
7.67571754470231

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -2.9304   -0.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9318   -1.0981    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2187   -1.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4994   -1.0975    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5026   -0.2664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2207    0.1425    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2201   -2.3360    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5063   -2.7497    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5120   -3.5721    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7990   -3.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0828   -3.5743    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0840   -2.7450    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7976   -2.3351    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2246    0.9675    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5120    1.3833    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9410    1.3766    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6536    0.9608    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8022    1.8013    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0948    0.6716    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9282    2.0957    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6315   -3.9870    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3700    1.3700    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0826    0.9541    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3738    2.1950    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7990    1.3633    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6498    0.1357    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0856    1.3927    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6238    1.8099    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6171    2.6346    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1048    3.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8113    2.6205    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  2  0     0  0
 13  8  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  2  0     0  0
  6 14  1  0     0  0
 29 30  1  0     0  0
  3  7  1  0     0  0
 30 31  2  0     0  0
 31 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.62305824285324

><pIC50 value against TTDC00076>
6.46344155742847

$$$$

          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 TTDC00076>
6.1266793981846

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -2.5833   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.2375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9958   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9875   -0.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3000   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.0500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333   -4.9167    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 17  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  2  0     0  0
 16  1  2  0     0  0
 17 12  1  0     0  0
 18  1  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 22  1  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
 35 30  1  0     0  0
 35 31  2  0     0  0
 34 33  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00076>
5.39794000867204

$$$$

  SciTegic11081110012D

 29 31  0  0  0  0            999 V2000
    0.3296  -19.9924    0.0000 S   0  0
    0.3242  -20.8174    0.0000 O   0  0
    1.0419  -20.4116    0.0000 O   0  0
    1.5697  -19.2855    0.0000 C   0  0
    1.1524  -19.9976    0.0000 C   0  0
    1.5546  -20.7132    0.0000 C   0  0
    2.3800  -20.7229    0.0000 O   0  0
    2.8015  -20.0107    0.0000 C   0  0
    2.3935  -19.2888    0.0000 C   0  0
   -1.7289  -19.2665    0.0000 C   0  0
   -2.1435  -19.9796    0.0000 C   0  0
   -1.7390  -20.6933    0.0000 C   0  0
   -0.9142  -20.7001    0.0000 C   0  0
   -0.4955  -19.9871    0.0000 N   0  0
   -0.9057  -19.2671    0.0000 C   0  0
    0.7447  -19.2801    0.0000 C   0  0
    1.9890  -18.5731    0.0000 N   0  0
    2.8140  -18.5785    0.0000 O   0  0
    1.5790  -17.8595    0.0000 C   0  0
    1.9983  -17.1471    0.0000 O   0  0
   -2.9685  -19.9750    0.0000 C   0  0
   -3.3792  -19.2577    0.0000 C   0  0
   -4.2042  -19.2531    0.0000 C   0  0
   -4.6110  -18.5384    0.0000 C   0  0
   -5.4272  -18.5334    0.0000 C   0  0
   -5.8537  -19.2468    0.0000 C   0  0
   -5.4395  -19.9665    0.0000 C   0  0
   -4.6167  -19.9679    0.0000 N   0  0
   -4.1962  -17.8299    0.0000 C   0  0
 14 15  1  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 24 29  1  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00076>
5.07058107428571

$$$$

          11280715462D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.9917   -2.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7125   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1375   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  6  2  0     0  0
 12 28  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16 20  2  0     0  0
 17 13  1  0     0  0
 18 25  1  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 16 19  1  0     0  0
 12 29  1  0     0  0
  6  5  1  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.18045606445813

><pIC50 value against TTDC00076>
9.20065945054642

$$$$

          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 TTDC00076>
7.82390874094432

$$$$

          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 TTDC00076>
8.01322826573375

$$$$

          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 TTDC00076>
9.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDC00076>
9.08092190762393

$$$$

          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 TTDC00076>
8.30102999566398

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    4.6125   -3.2792    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3042   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -5.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2250   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6042   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1792   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -0.9125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.3667    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 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17 19  1  0     0  0
 18  1  2  0     0  0
 19  6  1  0     0  0
 20  3  1  0     0  0
 21  5  2  0     0  0
 22 17  1  0     0  0
 23  7  2  0     0  0
 24 13  2  0     0  0
 25  7  1  0     0  0
 26 22  2  0     0  0
 27  1  1  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 20  1  0     0  0
 32 30  1  0     0  0
 33 14  1  0     0  0
 34 16  1  0     0  0
 35 22  1  0     0  0
 36 26  1  0     0  0
 37 31  2  0     0  0
 38 31  1  0     0  0
 39 32  2  0     0  0
 40 32  1  0     0  0
 41 33  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 40  2  0     0  0
 46 37  1  0     0  0
 47 38  2  0     0  0
 48 39  1  0     0  0
 49 47  1  0     0  0
 50 45  1  0     0  0
 49 46  2  0     0  0
 43 36  2  0     0  0
  8 16  1  0     0  0
 50 48  2  0     0  0
 34 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.33254704711005

><pIC50 value against TTDC00076>
5.40782324260413

$$$$

          11280715112D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    4.7917   -1.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5292   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.9250    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 15  1  0     0  0
  5 11  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  1  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 16  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 28  2  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 38  1  0     0  0
 40 33  2  0     0  0
 41 32  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 42  2  0     0  0
 45 40  1  0     0  0
 45 41  2  0     0  0
 16  8  1  0     0  0
 44 43  1  0     0  0
 39 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDC00076>
7.18708664335714

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    8.9745  -26.4560    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9745  -27.2856    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6890  -27.6981    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4080  -27.2856    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4080  -26.4560    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6890  -26.0388    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6878  -25.2138    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1229  -26.0442    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8371  -26.4574    0.0000 S   0  0  3  0  0  0           0  0  0
   12.5451  -26.8685    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2508  -25.7436    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4289  -27.1744    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5402  -27.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2475  -28.0992    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9584  -27.6915    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9577  -26.8687    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2500  -26.4614    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2590  -26.0452    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6724  -28.1049    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3874  -27.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0973  -28.1079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8118  -27.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8132  -26.8710    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0941  -26.4578    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3826  -26.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1238  -25.2192    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8387  -24.8073    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4098  -24.8059    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.38721614328026

><pIC50 value against TTDC00076>
7.24033215531037

$$$$

          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 TTDC00076>
7.82390874094432

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.7917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  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 25  1  0     0  0
 30 21  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  3 11  1  0     0  0
 23 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00076>
8.14874165128093

$$$$

  SciTegic05061116452D

 21 22  0  0  0  0            999 V2000
   -1.1056  -13.7509    0.0000 O   0  0
   -0.3898  -14.1610    0.0000 C   0  0
   -0.3913  -14.9835    0.0000 C   0  0
    0.3236  -15.3935    0.0000 C   0  0
    1.0377  -14.9785    0.0000 C   0  0
    1.0322  -14.1493    0.0000 C   0  0
    0.3167  -13.7430    0.0000 C   0  0
    1.7541  -15.3876    0.0000 S   0  0
    2.4666  -14.9718    0.0000 C   0  0
    3.1831  -15.3809    0.0000 C   0  0
    3.5993  -16.0907    0.0000 S   0  0
    4.0084  -15.3743    0.0000 C   0  0
    1.3417  -16.1021    0.0000 O   0  0
    2.1666  -16.1021    0.0000 O   0  0
   -1.8187  -14.1659    0.0000 S   0  0
   -2.5346  -13.7558    0.0000 C   0  0
   -2.2376  -14.8776    0.0000 O   0  0
   -1.4126  -14.8776    0.0000 O   0  0
   -3.2477  -14.1706    0.0000 C   0  0
   -3.9635  -13.7605    0.0000 C   0  0
   -3.2449  -14.9957    0.0000 C   0  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 10 12  1  0
  8 13  2  0
  8 14  2  0
  1 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  2  0
 15 17  2  0
  3  4  1  0
 15 18  2  0
  4  5  2  0
 16 19  1  0
  5  6  1  0
 19 20  1  0
  6  7  2  0
 19 21  1  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00076>
5.45593195564972

$$$$

          11280714462D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    0.4042   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8292   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2208    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2167   -0.8542    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  3  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21  5  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 26  1  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 19 13  2  0     0  0
  7  9  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00076>
6.04575749056067

$$$$

          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
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 17 10  1  0     0  0
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 33 38  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
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  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
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 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 TTDC00076>
8.82390874094432

$$$$

  CDK    9/16/09,10:8

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.7290   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0 
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 27 28  2  0  0  0  0 
  2  4  1  0  0  0  0 
 27 29  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 24 31  1  1  0  0  0 
 15 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
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 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 38 39  2  0  0  0  0 
 19 20  2  0  0  0  0 
 39 40  1  0  0  0  0 
 20 15  1  0  0  0  0 
 40 41  2  0  0  0  0 
  2  3  2  0  0  0  0 
 41 42  1  0  0  0  0 
 21 22  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 38  1  0  0  0  0 
 36 38  1  0  0  0  0 
 21  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.89380910273658

><pIC50 value against TTDC00076>
5.7476324855401

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
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   13.3225  -15.4645    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.4048  -20.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1333  -20.4775    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1576  -19.6486    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4570  -19.2169    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6079  -16.7020    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8347  -20.9121    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8935  -17.1145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792  -16.6995    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4652  -17.1113    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4648  -17.9372    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1843  -18.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8953  -17.9353    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1871  -19.1746    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.47755576649368

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          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 TTDC00076>
7.65757731917779

$$$$

          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 TTDC00076>
8.85387196432176

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
  9 14  2  0     0  0
 27 32  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00076>
5.60205999132796

$$$$

          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 TTDC00076>
6.39147396642281

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    3.4792   -3.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7167   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -3.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1292   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -2.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -5.1625    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.0917   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 13  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
  8 13  1  6     0  0
 14  1  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 24  2  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20 15  2  0     0  0
 21 12  2  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 15  1  0     0  0
 34 20  1  0     0  0
 35 33  2  0     0  0
 36 35  1  0     0  0
 17 25  1  0     0  0
 10 20  1  0     0  0
  3  4  1  0     0  0
 34 36  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.08092190762393

><pIC50 value against TTDC00076>
8.38721614328026

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.19382002601611

><pIC50 value against TTDC00076>
8.43179827593301

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

          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 TTDC00076>
8.67571754470231

$$$$

          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 TTDC00076>
5.4089353929735

$$$$

          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 TTDC00076>
9.30102999566398

$$$$

          11280715182D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    1.9417   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3417   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0417   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3375   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -4.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1750   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.5042    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  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 18  1  0     0  0
 24 27  1  0     0  0
 25 17  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  2  0     0  0
 38 35  1  0     0  0
 18 19  2  0     0  0
 38 36  1  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00076>
11

$$$$

          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 TTDC00076>
6.49485002168009

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   -3.5917    0.8083    0.0000 C   0  0
   -3.5917   -0.0167    0.0000 C   0  0
   -2.8796   -0.4250    0.0000 N   0  0
   -2.1676   -0.0167    0.0000 C   0  0
   -2.1676    0.8083    0.0000 C   0  0
   -2.8796    1.2250    0.0000 C   0  0
   -2.8796   -1.2500    0.0000 C   0  0
   -3.5941   -1.6625    0.0000 C   0  0
   -3.5941   -2.4875    0.0000 O   0  0
   -4.3086   -2.9000    0.0000 C   0  0
   -3.6191    1.6110    0.0000 C   0  0
   -4.3149    1.1678    0.0000 N   0  0
   -3.6550    2.4352    0.0000 O   0  0
   -5.0467    1.5488    0.0000 O   0  0
   -2.1708    1.6417    0.0000 S   0  0
   -1.4532    1.2348    0.0000 C   0  0
   -1.7625    2.3583    0.0000 O   0  0
   -2.7583    2.2292    0.0000 O   0  0
   -1.4505    0.4114    0.0000 C   0  0
   -0.7337    0.0046    0.0000 C   0  0
   -0.0215    0.4227    0.0000 C   0  0
   -0.0306    1.2520    0.0000 C   0  0
   -0.7480    1.6550    0.0000 C   0  0
    0.6968    0.0168    0.0000 O   0  0
    1.4074    0.4358    0.0000 C   0  0
    2.1242    0.0285    0.0000 C   0  0
    2.8344    0.4469    0.0000 C   0  0
    2.8273    1.2727    0.0000 C   0  0
    2.1040    1.6785    0.0000 C   0  0
    1.3968    1.2578    0.0000 C   0  0
    3.5374    1.6927    0.0000 O   0  0
    4.2561    1.2877    0.0000 C   0  0
    4.9662    1.7077    0.0000 F   0  0
    4.2648    0.4628    0.0000 F   0  0
    4.9667    0.8792    0.0000 F   0  0
  1  6  1  0
 15 18  2  0
  8  9  1  0
 16 19  2  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  2  0
 23 16  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 11 13  2  0
 26 27  1  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 30 25  1  0
  6 15  1  0
 28 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 32 34  1  0
 15 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
9.74472749489669

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.4655  -13.7086    0.0000 C   0  0
   16.7493  -14.1201    0.0000 C   0  0
   16.7475  -14.9415    0.0000 C   0  0
   17.4602  -15.3577    0.0000 N   0  0
   18.1764  -14.9462    0.0000 C   0  0
   18.1799  -14.1186    0.0000 C   0  0
   18.1798  -13.2960    0.0000 S   0  0
   18.5922  -12.5814    0.0000 O   0  0
   17.7672  -12.5816    0.0000 O   0  0
   18.8944  -13.7083    0.0000 C   0  0
   18.8932  -14.5357    0.0000 C   0  0
   19.6081  -14.9485    0.0000 C   0  0
   20.3245  -14.5352    0.0000 C   0  0
   20.3216  -13.7047    0.0000 C   0  0
   19.6063  -13.2955    0.0000 C   0  0
   21.0396  -14.9466    0.0000 O   0  0
   16.7509  -13.2963    0.0000 C   0  0
   16.7507  -12.4713    0.0000 O   0  0
   16.0365  -13.7090    0.0000 N   0  0
   15.3219  -13.2966    0.0000 O   0  0
   21.7534  -14.5329    0.0000 C   0  0
   22.4652  -14.9448    0.0000 C   0  0
   22.4575  -13.2947    0.0000 C   0  0
   21.7472  -13.7100    0.0000 C   0  0
   23.1747  -13.7040    0.0000 C   0  0
   23.1814  -14.5279    0.0000 C   0  0
   23.8865  -13.2869    0.0000 C   0  0
   24.6036  -13.6947    0.0000 F   0  0
   23.8811  -12.4619    0.0000 F   0  0
   24.5958  -12.8667    0.0000 F   0  0
   17.4573  -16.1827    0.0000 C   0  0
   18.1703  -16.5977    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 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          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 TTDC00076>
8.92081875395237

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.4262  -24.9156    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4275  -25.7431    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7145  -26.1561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9952  -25.7427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9983  -24.9115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7165  -24.5027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7159  -26.9811    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0021  -27.3948    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0077  -28.2171    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2948  -28.6307    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4214  -28.2193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4201  -27.3901    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2935  -26.9802    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7203  -23.6777    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0078  -23.2619    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.4368  -23.2685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1493  -23.6844    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2979  -22.8439    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5906  -23.9736    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4240  -22.5495    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1357  -28.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8657  -23.2752    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5783  -23.6910    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8696  -22.4502    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2946  -23.2819    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1454  -24.5094    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4201  -23.2502    0.0000 C   0  0  0  0  0  0           0  0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.84771165561694

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

          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
   -3.1317   -9.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8460   -9.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   -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 TTDC00076>
7.22914798835786

$$$$

          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
    7.2625   -8.1292    0.0000 C   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
    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 TTDC00076>
7.61978875828839

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8750   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0208   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -1.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5167   -1.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1875   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4083    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    2.0583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7375    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.8625    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  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  2  2  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 10  2  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 10  1  0     0  0
 25 30  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 25  1  0     0  0
 32 18  1  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 33 34  1  0     0  0
  7 13  1  0     0  0
 21 16  2  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.42021640338319

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    6.8792   -5.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2792   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9792   -5.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2750   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9417   -3.2750    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
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    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 TTDC00076>
9.69897000433602

$$$$

  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
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    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
   -1.5740   -7.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDC00076>
8.07058107428571

$$$$

          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
    9.2375   -3.8917    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
    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
    1.4417   -1.5375    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
    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 TTDC00076>
7.09691001300806

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    5.9667   -5.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -5.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -6.0500    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.6292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  6  3  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
  4 14  1  6     0  0
 15 10  2  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
  7 13  2  0     0  0
 30 28  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.7167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3167   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -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  8  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 21  1  0     0  0
 19  7  1  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 18 20  2  0     0  0
  5 13  1  0     0  0
 28 24  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.60205999132796

$$$$

  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 TTDC00076>
8.53760200210104

$$$$

          11280715522D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -1.6016    3.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2151    2.4832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0359    1.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2472    1.4252    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6357    1.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8190    2.7901    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9956    2.7360    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.6061    2.1798    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3867    2.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9972    1.8764    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5659    3.2370    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4269    1.3753    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6399    1.1225    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9955   -0.3246    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8237   -0.2779    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5540   -1.0203    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7567   -0.8046    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7121    0.0150    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0139    0.4702    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1796   -1.3918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3900   -2.1802    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1957   -2.4001    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7726   -1.8116    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4606    0.3136    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1615    1.7365    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9562    1.4940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7514    1.2503    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9408    0.4488    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7264    0.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3322    0.7695    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1419    1.5725    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3546    1.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1237    0.5283    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -2.7333    0.9814    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.9833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3225    1.6969    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1963   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4843    0.1583    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4843    0.9833    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1963    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2296   -0.2552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2313   -1.0795    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9475    0.1570    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4844   -1.4897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4847   -2.3103    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2282   -2.7249    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9430   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9449   -1.4856    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2287   -3.5451    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4881   -3.9557    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4899   -4.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2244   -5.1945    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9420   -4.7788    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9402   -3.9559    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2330    1.3948    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9463    0.9802    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2354    2.2198    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6620    1.3906    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6572   -5.1900    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6587   -6.0150    0.0000 C   0  0  0  0  0  0           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
  2  8  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00076>
6.72124639904717

$$$$

  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 TTDC00076>
7.46852108295774

$$$$

  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 TTDC00076>
6.31875876262441

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

  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 TTDC00076>
9.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.1108   -7.1455    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8253   -7.5580    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1108   -6.3205    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3963   -7.5580    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6819   -7.1455    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5398   -7.1455    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2543   -7.5580    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9688   -7.1455    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6773   -6.7239    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3860   -7.8574    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5520   -6.4336    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2543   -8.3831    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5363   -8.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5360   -9.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2510  -10.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9679   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9647   -8.7895    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2524  -10.8529    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9531  -11.2884    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9222  -12.1124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6222  -12.5478    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3506  -12.1586    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3749  -11.3297    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6743  -10.8979    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8253   -8.3831    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0520  -12.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1108   -8.7956    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1108   -9.6206    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3942  -10.0317    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3939  -10.8559    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1089  -11.2693    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8258  -10.8523    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8226  -10.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3963   -8.3831    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  6     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 17  2  0     0  0
 27 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00076>
9.26760624017703

$$$$

          11280715412D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.0467236633327

><pIC50 value against TTDC00076>
6.15739076038944

$$$$

          11280715202D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5500   -5.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -9.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3750   -8.1125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 18  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13 41  1  0     0  0
 14 31  2  0     0  0
 15 45  1  0     0  0
 16  1  2  0     0  0
  3 17  1  6     0  0
 18 12  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23  4  2  0     0  0
 24 21  1  0     0  0
 25  5  2  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28  9  1  0     0  0
 29 43  1  0     0  0
 30 35  2  0     0  0
 31 36  1  0     0  0
 32 17  1  0     0  0
 33 21  1  0     0  0
 34 22  1  0     0  0
 35 32  1  0     0  0
 36 32  2  0     0  0
 37 28  1  0     0  0
 38  7  1  0     0  0
 39  7  1  0     0  0
  6 40  1  1     0  0
 41 47  1  0     0  0
 11 42  1  1     0  0
 43 39  1  0     0  0
 44 38  1  0     0  0
 45 46  1  0     0  0
 46 40  1  0     0  0
 47 48  1  0     0  0
 48 42  1  0     0  0
 14 30  1  0     0  0
 13  4  1  0     0  0
 29 44  1  0     0  0
 24 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.73754891026957

$$$$

          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 TTDC00076>
6.53610701101409

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDC00076>
8.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.2292   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2292   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9417   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6542   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9292   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.0125    0.0000 C   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
    2.9417   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 24  2  0     0  0
 21 15  1  0     0  0
 22 28  2  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30  9  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 20 23  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.0042   -2.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2875   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7042   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.8875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6792   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.6000    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  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 24  2  0     0  0
 21 15  1  0     0  0
 22 29  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 32  1  0     0  0
 31  9  1  0     0  0
 32 31  1  0     0  0
 20 23  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

          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 TTDC00076>
6.09691001300806

$$$$

  SciTegic12011113542D

 45 50  0  0  0  0            999 V2000
    0.5537   -0.1940    0.0000 N   0  0
    1.3790   -0.1509    0.0000 S   0  0
   -3.5314    0.4322    0.0000 C   0  0
   -3.2481   -0.3455    0.0000 C   0  0
   -2.4358   -0.4898    0.0000 C   0  0
   -1.9036    0.1469    0.0000 C   0  0
   -2.1916    0.9261    0.0000 C   0  0
   -3.0045    1.0648    0.0000 C   0  0
   -3.2903    1.8390    0.0000 O   0  0
   -2.7379    2.4524    0.0000 C   0  0
   -1.9276    2.2789    0.0000 C   0  0
   -1.6293    3.6753    0.0000 C   0  0
   -2.4374    3.8478    0.0000 C   0  0
   -1.3771    2.8890    0.0000 C   0  0
   -2.9932    3.2342    0.0000 C   0  0
   -2.1538   -1.2644    0.0000 C   0  0
   -2.9672   -1.4077    0.0000 C   0  0
   -3.2492   -2.1795    0.0000 N   0  0
   -2.7209   -2.8142    0.0000 C   0  0
   -1.9071   -2.6717    0.0000 N   0  0
   -1.6213   -1.8947    0.0000 C   0  0
   -0.8085   -1.7512    0.0000 O   0  0
   -3.4969   -0.7748    0.0000 O   0  0
   -3.0054   -3.5890    0.0000 O   0  0
   -1.2246   -0.7279    0.0000 N   0  0
   -0.5202   -1.1983    0.0000 C   0  0
    0.2430   -0.9422    0.0000 C   0  0
   -1.2829    0.1012    0.0000 C   0  0
   -0.6681    0.6464    0.0000 C   0  0
    0.1765    0.4992    0.0000 C   0  0
    1.3790   -0.9761    0.0000 C   0  0
    1.3347    0.6734    0.0000 O   0  0
    2.2021   -0.1076    0.0000 O   0  0
    0.6641   -1.3870    0.0000 C   0  0
    0.6664   -2.2116    0.0000 C   0  0
    1.3830   -2.6229    0.0000 C   0  0
    2.0930   -1.3802    0.0000 C   0  0
    2.0979   -2.2030    0.0000 C   0  0
    2.8145   -2.6085    0.0000 C   0  0
    3.5211   -2.1923    0.0000 C   0  0
    3.5122   -1.3665    0.0000 C   0  0
    2.7981   -0.9647    0.0000 C   0  0
    2.8145   -3.4339    0.0000 N   0  0
    2.1018   -3.8454    0.0000 C   0  0
    3.5314   -3.8478    0.0000 C   0  0
 21 22  2  0
 12 13  1  0
 17 23  2  0
  3  4  2  0
 19 24  2  0
  6  7  1  0
 16 25  1  0
  7  8  2  0
 10 15  1  0
 11 14  1  0
 14 12  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 29 30  1  0
 30  1  1  0
  1 27  1  0
 28 29  1  0
 13 15  2  0
  2 31  1  0
 16 17  1  0
  2 32  2  0
  8  3  1  0
  2 33  2  0
  4  5  1  0
 31 34  2  0
  8  9  1  0
 34 35  1  0
  1  2  1  0
 35 36  2  0
 36 38  1  0
 37 31  1  0
  9 10  1  0
 10 11  2  0
 37 38  1  0
 16 21  1  0
 38 39  2  0
 17 18  1  0
 39 40  1  0
 18 19  1  0
 40 41  2  0
 19 20  1  0
 41 42  1  0
 42 37  2  0
 20 21  1  0
 39 43  1  0
  5 16  1  0
 43 44  1  0
  5  6  2  0
 43 45  1  0
M  END

><pIC50 value against TTDC00104>
6.50723961097316

><pIC50 value against TTDC00076>
7.13076828026902

$$$$

          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 TTDC00076>


$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00076>
5

$$$$

  SciTegic04301217312D

 48 52  0  0  0  0            999 V2000
    6.6995   -8.0000    0.0000 C   0  0
    7.1120   -8.7145    0.0000 N   0  0
    5.9875   -6.7667    0.0000 N   0  0
    5.9875   -7.5917    0.0000 C   0  0
    7.4115   -7.5917    0.0000 C   0  0
    7.4115   -6.7667    0.0000 N   0  0
    6.6995   -6.3500    0.0000 C   0  0
    6.6995   -5.5250    0.0000 O   0  0
    5.2736   -8.0052    0.0000 O   0  0
    8.1254   -8.0052    0.0000 O   0  0
    8.3479   -9.4295    0.0000 C   0  0
    7.9372   -8.7109    0.0000 C   0  0
    6.1286   -8.6030    0.0000 C   0  0
    5.3204   -8.4072    0.0000 C   0  0
    4.7497   -9.0096    0.0000 C   0  0
    4.9864   -9.8066    0.0000 C   0  0
    5.7990   -9.9978    0.0000 C   0  0
    6.3662   -9.3940    0.0000 C   0  0
    4.4201  -10.4065    0.0000 O   0  0
    4.6564  -11.1969    0.0000 C   0  0
    4.0864  -11.7934    0.0000 C   0  0
    4.3222  -12.5831    0.0000 C   0  0
    5.1257  -12.7743    0.0000 C   0  0
    5.6930  -12.1695    0.0000 C   0  0
    5.4542  -11.3820    0.0000 C   0  0
    8.1114  -10.2247    0.0000 N   0  0
    8.7928  -10.6944    0.0000 N   0  0
    9.4502  -10.1915    0.0000 N   0  0
    9.1749   -9.4110    0.0000 C   0  0
   10.2409  -10.4269    0.0000 C   0  0
   10.4324  -11.2294    0.0000 C   0  0
   11.2231  -11.4647    0.0000 O   0  0
   11.4146  -12.2672    0.0000 C   0  0
   12.2053  -12.5026    0.0000 C   0  0
   12.3968  -13.3051    0.0000 O   0  0
   13.1875  -13.5404    0.0000 C   0  0
   13.3790  -14.3429    0.0000 C   0  0
   14.1697  -14.5783    0.0000 O   0  0
   14.3612  -15.3808    0.0000 C   0  0
   15.1519  -15.6161    0.0000 C   0  0
   15.3434  -16.4186    0.0000 O   0  0
   16.0682  -16.8122    0.0000 C   0  0
   16.0866  -17.6341    0.0000 C   0  0
   16.8110  -18.0273    0.0000 C   0  0
   17.5152  -17.5957    0.0000 C   0  0
   17.4904  -16.7668    0.0000 N   0  0
   16.7655  -16.3774    0.0000 C   0  0
   16.7389  -15.5528    0.0000 F   0  0
  2 12  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 11 26  1  0
  1  5  1  0
  1 13  1  0
  5  6  1  0
 13 14  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 11  2  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
  7  8  2  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
 36 37  1  0
 18 13  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 16 19  1  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
 19 20  1  0
 41 42  1  0
  5 10  2  0
 42 43  2  0
 20 21  2  0
 43 44  1  0
  3  7  1  0
 44 45  2  0
 21 22  1  0
 45 46  1  0
  4  1  1  0
 46 47  2  0
 47 42  1  0
 22 23  2  0
 47 48  1  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00076>
8

$$$$

  SciTegic12011113542D

 41 46  0  0  0  0            999 V2000
    2.9147   -2.2937    0.0000 C   0  0
    2.1395   -2.5759    0.0000 N   0  0
    1.5075   -2.0456    0.0000 C   0  0
    1.6508   -1.2331    0.0000 C   0  0
    2.4260   -0.9510    0.0000 C   0  0
    3.0580   -1.4813    0.0000 N   0  0
    3.5467   -2.8240    0.0000 O   0  0
    0.7323   -2.3278    0.0000 O   0  0
    2.5693   -0.1385    0.0000 O   0  0
    1.4645   -0.1769    0.0000 N   0  0
    0.6704    0.0465    0.0000 C   0  0
    0.3409    0.8118    0.0000 C   0  0
    0.7534    1.5262    0.0000 N   0  0
    1.5569    1.6745    0.0000 C   0  0
    2.1755    1.1286    0.0000 C   0  0
    2.1344    0.3047    0.0000 C   0  0
    0.2629    2.2011    0.0000 C   0  0
    0.6022    2.9531    0.0000 O   0  0
   -1.0396    2.7888    0.0000 N   0  0
   -0.5580    2.1190    0.0000 C   0  0
   -0.8973    1.3670    0.0000 C   0  0
   -1.7182    1.2848    0.0000 N   0  0
   -2.1998    1.9547    0.0000 C   0  0
   -3.0207    1.8726    0.0000 C   0  0
   -3.5023    2.5424    0.0000 C   0  0
   -3.1630    3.2944    0.0000 C   0  0
   -2.3421    3.3765    0.0000 C   0  0
   -1.8605    2.7067    0.0000 C   0  0
    0.5783   -1.2331    0.0000 C   0  0
    0.1658   -1.9476    0.0000 C   0  0
   -0.6592   -1.9476    0.0000 C   0  0
   -1.0717   -1.2331    0.0000 C   0  0
   -0.6592   -0.5187    0.0000 C   0  0
    0.1658   -0.5187    0.0000 C   0  0
   -1.8967   -1.2331    0.0000 O   0  0
   -2.3092   -1.9476    0.0000 C   0  0
   -1.8967   -2.6621    0.0000 C   0  0
   -2.3092   -3.3765    0.0000 C   0  0
   -3.1342   -3.3765    0.0000 C   0  0
   -3.5467   -2.6621    0.0000 C   0  0
   -3.1342   -1.9476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 28  1  0
 23 28  1  0
 17 20  1  0
 13 17  1  0
  4 10  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 32 35  1  0
  4 29  1  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
7.46852108295774

$$$$

          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 TTDC00076>
8.4089353929735

$$$$

          11280714462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.4042   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8125   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.5708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2167   -0.8542    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  3  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  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13 21  2  0     0  0
 14  6  1  0     0  0
 15 26  1  0     0  0
 16 15  2  0     0  0
 17 12  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25  7  1  0     0  0
 26 22  1  0     0  0
 27 29  2  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 25  1  0     0  0
 34 31  1  0     0  0
 13 20  1  0     0  0
  6  8  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDC00076>
5

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.8607  -20.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8971  -21.3116    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6323  -21.7043    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3247  -21.2598    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2903  -20.4461    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5552  -20.0650    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9858  -20.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7393  -20.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4296  -19.9323    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3716  -19.1087    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6478  -18.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9648  -19.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0672  -18.6651    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.1972  -21.7542    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6398  -22.4543    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7590  -21.0553    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5016  -22.1979    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4964  -23.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2244  -23.4038    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7964  -23.4640    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7897  -21.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7915  -20.9527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0797  -20.5362    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5929  -20.6002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4195  -19.7913    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0481  -21.2199    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4738  -21.9296    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2824  -21.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8902  -22.2905    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0682  -22.6472    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2425  -22.6601    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125  -21.9548    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2198  -21.2318    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3616  -20.9475    0.0000 N   0  0  3  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 10 13  1  0     0  0
  2 14  1  0     0  0
 14 15  2  0     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 17 21  1  0     0  0
 21 22  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 27 30  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 26 33  2  0     0  0
 24 34  1  0     0  0
 28 34  1  0     0  0
 23 34  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00076>
5.67284548759057

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    1.5125   -8.4042    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.4208  -11.5917    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.8333  -11.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -8.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917   -8.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2250   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -9.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -8.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0375  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458  -10.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8333  -10.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -7.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -6.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0875   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667  -10.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8667   -9.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3292   -7.7167    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2208  -11.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -9.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -7.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -8.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.3542    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  1  1  0     0  0
  5 18  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 20  1  0     0  0
  9  6  1  0     0  0
 10 21  1  0     0  0
 11 22  1  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 30  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 31  1  0     0  0
 24  7  2  0     0  0
 25  7  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29  2  1  0     0  0
 30 37  1  0     0  0
 31 34  1  0     0  0
 32 23  1  0     0  0
 33  9  1  0     0  0
 34 25  2  0     0  0
 35 24  1  0     0  0
 36 32  2  0     0  0
 37 38  2  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
 35 31  2  0     0  0
 10  3  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00076>
9.10237290870956

$$$$

          11290715552D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    1.7471   -0.2190    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4581    0.1995    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4511    1.0244    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1621    1.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7332    1.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1760   -0.2070    0.0000 P   0  0  3  0  0  0           0  0  0
    3.7583   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6749    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6800   -0.8663    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292    0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201   -0.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4399    0.9030    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3142    1.4322    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4016    1.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1182    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1144    0.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3980    0.1903    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8338    1.8407    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5471    1.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2627    1.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2623    2.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9770    3.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6914    2.6585    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6865    1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9712    1.4224    0.0000 C   0  0  0  0  0  0           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  1  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
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.0087739243075

><pIC50 value against TTDC00076>
5.14874165128093

$$$$

          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 TTDC00076>
7.22184874961636

$$$$

  CDK    9/16/09,10:8

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

><pIC50 value against TTDC00104>
6.70996538863748

><pIC50 value against TTDC00076>
6.18708664335714

$$$$

  SciTegic12011113542D

 35 39  0  0  0  0            999 V2000
   -3.2816    0.3427    0.0000 C   0  0
   -3.0354   -0.4472    0.0000 C   0  0
   -2.2313   -0.6295    0.0000 C   0  0
   -1.6700   -0.0191    0.0000 C   0  0
   -1.9207    0.7725    0.0000 C   0  0
   -2.7256    0.9493    0.0000 C   0  0
   -2.9744    1.7359    0.0000 O   0  0
   -2.3911    2.3191    0.0000 C   0  0
   -1.5912    2.1036    0.0000 C   0  0
   -1.2223    3.4835    0.0000 C   0  0
   -2.0201    3.6968    0.0000 C   0  0
   -1.0104    2.6859    0.0000 C   0  0
   -2.6062    3.1124    0.0000 C   0  0
   -1.9858   -1.4172    0.0000 C   0  0
   -2.8052   -1.5210    0.0000 C   0  0
   -3.1232   -2.2781    0.0000 N   0  0
   -2.6260   -2.9366    0.0000 C   0  0
   -1.8065   -2.8330    0.0000 N   0  0
   -1.4846   -2.0706    0.0000 C   0  0
   -0.6663   -1.9659    0.0000 O   0  0
   -3.3041   -0.8640    0.0000 O   0  0
   -2.9465   -3.6968    0.0000 O   0  0
   -1.0337   -0.9236    0.0000 N   0  0
   -0.3405   -1.3694    0.0000 C   0  0
    0.3882   -0.9940    0.0000 C   0  0
    0.4298   -0.1714    0.0000 N   0  0
   -0.2635    0.2744    0.0000 C   0  0
   -0.9984   -0.1024    0.0000 C   0  0
    1.1636    0.2055    0.0000 C   0  0
    1.8780   -0.2070    0.0000 C   0  0
    1.8751   -1.0327    0.0000 C   0  0
    2.5889   -1.4448    0.0000 C   0  0
    3.3041   -1.0319    0.0000 C   0  0
    3.3010   -0.2028    0.0000 C   0  0
    2.5867    0.2056    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 14  1  0
 10 11  1  0
 19 20  2  0
  4  5  1  0
 15 21  2  0
  2  3  1  0
 17 22  2  0
  5  6  2  0
 14 23  1  0
 23 24  1  0
  6  1  1  0
  8 13  1  0
  9 12  1  0
 12 10  2  0
 11 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14 15  1  0
 26 29  1  0
  1  2  2  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
  7  8  1  0
 32 33  2  0
  8  9  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00076>
6.88272870434424

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.22914798835786

><pIC50 value against TTDC00076>
9.23657200643706

$$$$

          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 TTDC00076>
8.74472749489669

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

          11280715412D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00076>
6.56863623584101

$$$$

  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 TTDC00076>
8.17392519729917

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 31  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
    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
    4.7250   -2.9917    0.0000 C   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
    9.6542   -3.6625    0.0000 F   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
    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
    1.5000   -4.0667    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
    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
    0.7000   -3.8542    0.0000 O   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
  2  1  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  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
 30 29  1  0     0  0
 22 19  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          11280715472D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    1.0125   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 16  2  0     0  0
  9 21  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 25  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 24  1  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 27  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 13  1  0     0  0
 31 36  1  0     0  0
 32 30  1  0     0  0
 33 10  2  0     0  0
 34 12  2  0     0  0
 35 16  1  0     0  0
 36 32  1  0     0  0
 37 31  2  0     0  0
 38 31  1  0     0  0
 39 40  2  0     0  0
 40 34  1  0     0  0
 41 38  2  0     0  0
 42 37  1  0     0  0
 43 41  1  0     0  0
 28 27  1  0     0  0
 26 13  1  0     0  0
  6  4  1  0     0  0
  8 10  1  0     0  0
 33 39  1  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.50863830616573

><pIC50 value against TTDC00076>
5.6903698325741

$$$$

          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 TTDC00076>
8.95860731484177

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.3263    1.5813    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0408    1.1688    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3263    2.4063    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6117    1.1688    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8972    1.5813    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7552    1.5813    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4697    1.1688    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1841    1.5813    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8927    2.0029    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6014    0.8696    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7675    2.2933    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4697    0.3438    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7518   -0.0649    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7514   -0.8891    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4665   -1.3025    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1833   -0.8856    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1801   -0.0627    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4678   -2.1260    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1685   -2.5615    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1377   -3.3854    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8376   -3.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5661   -3.4317    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5903   -2.6028    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8898   -2.1711    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0408    0.3438    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2674   -3.8664    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3263   -0.0688    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3263   -0.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6096   -1.3048    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6093   -2.1291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3243   -2.5424    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0412   -2.1255    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0380   -1.3025    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  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 TTDC00076>
9.52287874528034

$$$$

          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 TTDC00076>
9.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7 10  1  6     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 11 20  1  1     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
  4 13  1  0     0  0
 26 30  2  0     0  0
 16 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.05551732784983

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00076>
6.74472749489669

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.4469    1.6512    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4457    0.8233    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1611    0.4101    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8780    0.8237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8751    1.6549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1593    2.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7318    2.0639    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1568    2.8899    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5886    2.0704    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3051    1.6603    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0176    1.2509    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7158    2.3764    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8978    0.9421    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0165    0.4281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7281    0.0189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4398    0.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4355    1.2572    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7233    1.6627    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1562    0.0209    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8698    0.4361    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5842    0.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2972    0.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2949    1.2645    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5735    1.6747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8633    1.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0080    1.6807    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7249    1.2713    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76447155309245

><pIC50 value against TTDC00076>
8.13667713987954

$$$$

          11280715522D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   10.2783    1.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2808    0.4443    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0029    0.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7141    0.4343    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7096    1.2615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9970    1.6682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4218    1.6729    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1587    1.2635    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8594    1.6796    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8252    2.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1330    2.8971    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4327    2.4805    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5640    0.0329    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1526    0.7496    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9800   -0.6839    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8518   -0.3831    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1350    0.0329    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4228   -0.3831    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1350    0.8557    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8518   -1.2059    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1350   -1.6219    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4295   -2.9282    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6471   -2.6624    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6856   -3.7160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5105   -3.7072    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7514   -2.9106    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5371   -2.6498    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9243   -4.4283    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5140   -5.1437    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6855   -5.1520    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2717   -4.4343    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1350   -2.4444    0.0000 N   0  0  3  0  0  0           0  0  0
   14.5220    2.9661    0.0000 C   0  0  3  0  0  0           0  0  0
   15.0980    2.3861    0.0000 F   0  0  0  0  0  0           0  0  0
   13.9324    3.5517    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2261    3.3825    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  2  3  1  0     0  0
 33 35  1  0     0  0
  3  4  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.35654732351381

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    5.3473    0.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3460   -0.5480    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0590   -0.9609    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7783   -0.5475    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7752    0.2836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0571    0.6925    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0576   -1.7859    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7714   -2.1996    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7657   -3.0220    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4787   -3.4356    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1948   -3.0242    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1936   -2.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4801   -1.7850    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0531    1.5175    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7657    1.9333    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3368    1.9266    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6242    1.5108    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4755    2.3513    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1829    1.2216    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3496    2.6457    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9092   -3.4369    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9078    1.9200    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1952    1.5041    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9040    2.7450    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4788    1.9133    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6280    0.6858    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1935    1.9450    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1952    1.1216    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9123    0.7152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6242    1.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6144    1.9632    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8968    2.3657    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
  6 14  1  0     0  0
 29 30  2  0     0  0
  3  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.23507701535011

><pIC50 value against TTDC00076>
7.03151705144607

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -3.7773  -10.9406    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0628  -11.3531    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.7773  -10.1156    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0628  -12.1781    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3483  -12.5907    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7773  -12.5907    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3483  -10.9406    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4917  -11.3531    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3483  -10.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6339  -11.3531    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9259  -11.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9279  -12.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208  -12.9871    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4874  -12.5779    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4841  -11.7566    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2235  -11.3525    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0460  -12.0678    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2148  -10.6425    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6339   -9.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9209  -10.1206    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2069   -9.7087    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2065   -8.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9260   -8.4704    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6371   -8.8847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2029  -12.9889    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2046  -13.8139    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9201  -14.2247    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9219  -15.0498    0.0000 I   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.68402965454308

><pIC50 value against TTDC00076>
5.86966623150499

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.3042   -3.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0167   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.0042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -3.7375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5958   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0708   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8958   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3208   -1.9792    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  3  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 19  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 16  2  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23  9  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 13 18  1  0     0  0
  7  8  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
6.15490195998574

$$$$

          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 TTDC00076>
6

$$$$

          11280714572D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    3.5500   -2.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2250   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3125   -2.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7917   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -1.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2750   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 18  2  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
  8 20  1  1     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 14  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
 13 19  1  0     0  0
  3  4  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00076>
7.14266750356873

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   12.7828  -16.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4972  -17.3713    0.0000 C   0  0  1  0  0  0           0  0  0
   12.7828  -16.1338    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4972  -18.1963    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2117  -18.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7828  -18.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2117  -16.9588    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0682  -17.3713    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3537  -16.9588    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2117  -16.1338    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9262  -17.3713    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6342  -17.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6321  -18.5974    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3393  -19.0052    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0475  -18.5960    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0442  -17.7747    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3364  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5140  -18.0859    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3453  -16.6606    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9262  -15.7213    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6391  -16.1386    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3531  -15.7268    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3536  -14.9009    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6340  -14.4886    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9230  -14.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7629  -19.0069    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7647  -19.8320    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4800  -20.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4819  -21.0680    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   -3.8551    1.6272    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1407    1.2146    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8551    2.4522    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5697    1.2146    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2842    1.6272    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4262    1.6272    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7117    1.2146    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9973    1.6272    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2888    2.0488    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5800    0.9153    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4140    2.3391    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7117    0.3896    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4296   -0.0191    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4301   -0.8434    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7149   -1.2567    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9982   -0.8398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0014   -0.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7136   -2.0803    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0129   -2.5158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0437   -3.3397    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3439   -3.7751    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3847   -3.3859    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4089   -2.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2916   -2.1252    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1407    0.3896    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0859   -3.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8551   -0.0229    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8551   -0.8479    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5718   -1.2590    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5721   -2.0832    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8571   -2.4966    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1402   -2.0796    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1434   -1.2568    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00076>
5.76955107862173

$$$$

          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 TTDC00076>
9.04095860767891

$$$$

          11280715352D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    3.0042   -3.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6042   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -2.8000    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0083   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6083   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -2.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -3.2000    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  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
  3 13  1  6     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 19  2  0     0  0
 17  5  1  0     0  0
 18 14  2  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
 16 18  1  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
5.67778070526608

$$$$

          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 TTDC00076>
6.52143350440616

$$$$

          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 TTDC00076>
9

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    5.9000   -2.5292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8000   -1.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2167    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -9.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    2.0250    0.0000 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 14  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 26  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 28  2  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 10 18  2  0     0  0
  7 19  1  0     0  0
 29 35  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.35654732351381

><pIC50 value against TTDC00076>
5.56863623584101

$$$$

          08180812482D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.8364   -7.8975    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8364   -8.7270    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1219   -9.1395    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4028   -8.7270    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4028   -7.8975    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1219   -7.4803    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1230   -6.6553    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6879   -7.4856    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9739   -7.8989    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2659   -8.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5600   -7.1851    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3821   -8.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2706   -9.1296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4365   -9.5407    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1475   -9.1331    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1469   -8.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4391   -7.9029    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5519   -7.4866    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8615   -9.5463    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5765   -9.1347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2865   -9.5494    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0010   -9.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0023   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2833   -7.8993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5718   -8.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6870   -6.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9721   -6.2488    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9713   -5.4238    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2517   -5.0119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2489   -4.1905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9611   -3.7735    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6779   -4.1840    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6824   -5.0117    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7168   -7.8998    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  5  8  1  0     0  0
 23 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00076>
8.30980391997149

$$$$

          08180812492D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
   12.9323   -9.0079    0.0000 C   0  0  2  0  0  0           0  0  0
   13.5992   -8.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3484   -7.7445    0.0000 N   0  0  3  0  0  0           0  0  0
   12.5263   -7.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2692   -8.5219    0.0000 C   0  0  2  0  0  0           0  0  0
   14.3607   -9.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3594   -9.8387    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0727  -10.2519    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7924   -9.8383    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7892   -9.0067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0708   -8.5977    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5020   -8.5905    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6440  -10.2504    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9297   -9.8367    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6428  -11.0759    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5512   -8.9282    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8400   -8.5094    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5441   -9.7537    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1216   -8.9159    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2189   -8.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9316   -8.5834    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6444   -8.9953    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3566   -8.5798    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3530   -7.7535    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9217   -7.7624    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6320   -7.3466    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6261   -6.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9106   -6.1192    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1997   -6.5400    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2091   -7.3597    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0733   -8.9892    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8363   -7.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6568   -7.1683    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5036   -6.3232    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9916   -5.6575    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6589   -4.9021    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8120   -5.7471    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  2  0     0  0
  4  5  1  0     0  0
 17 19  1  0     0  0
  9 10  1  0     0  0
 12 20  1  0     0  0
  5  1  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  2  0     0  0
 11  6  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 10 12  1  0     0  0
 25 26  1  0     0  0
  7 13  1  0     0  0
 26 27  2  0     0  0
  6  7  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 30 25  2  0     0  0
 13 15  2  0     0  0
 23 31  1  0     0  0
  1 14  1  1     0  0
  3 32  1  0     0  0
  7  8  1  0     0  0
 32 33  2  0     0  0
  5 16  1  1     0  0
 32 34  1  0     0  0
  3  4  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  8  9  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00076>
5.7325935812471

$$$$

          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 TTDC00076>
7.10790539730952

$$$$

  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 TTDC00076>
9

$$$$

  SciTegic02131210002D

 25 27  0  0  0  0            999 V2000
   28.4656   -8.5905    0.0000 O   0  0
   28.8826   -9.3078    0.0000 S   0  0
   29.2953   -8.5880    0.0000 O   0  0
   27.0143  -10.3504    0.0000 C   0  0
   27.8400  -10.3504    0.0000 C   0  0
   28.0970   -9.5656    0.0000 C   0  0
   27.4272   -9.0784    0.0000 S   0  0
   26.7616   -9.5656    0.0000 C   0  0
   26.0395   -9.1643    0.0000 C   0  0
   26.0295   -8.3405    0.0000 C   0  0
   25.3089   -7.9391    0.0000 C   0  0
   24.5994   -8.3631    0.0000 C   0  0
   24.6151   -9.1929    0.0000 C   0  0
   25.3362   -9.5908    0.0000 C   0  0
   29.5957   -9.7207    0.0000 N   0  0
   30.3097   -9.3059    0.0000 C   0  0  2  0  0  0
   30.2441   -8.4835    0.0000 C   0  0
   30.8480   -7.9177    0.0000 C   0  0
   30.9924   -9.7666    0.0000 C   0  0
   31.6642   -8.0336    0.0000 C   0  0
   31.7814   -9.5189    0.0000 N   0  0
   32.0776   -8.7471    0.0000 C   0  0
   30.8733  -10.5837    0.0000 O   0  0
   32.3469  -10.1206    0.0000 O   0  0
   23.8774   -7.9626    0.0000 Cl  0  0
  5  6  2  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 14  9  1  0
  7  8  1  0
  2 15  1  0
  8  4  2  0
 16 15  1  6
  6  2  1  0
 16 17  1  0
  2  1  2  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  3  2  2  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
  4  5  1  0
 20 22  1  0
 21 22  1  0
 10 11  1  0
 19 23  2  0
 21 24  1  0
 11 12  2  0
 12 25  1  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          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 TTDC00076>
7.27984069659404

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDC00076>
5.35654732351381

$$$$

          01220811382D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.9277  -23.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9266  -24.0232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6414  -24.4360    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3578  -24.0227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3550  -23.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6396  -22.7830    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0679  -22.7770    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7839  -23.1868    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2118  -24.4351    0.0000 S   0  0  3  0  0  0           0  0  0
    7.4917  -24.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6206  -25.1517    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8047  -23.7175    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4455  -25.1560    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8543  -25.8726    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2043  -25.8640    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3794  -25.8597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9631  -26.5720    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9706  -25.1431    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1381  -26.5677    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6793  -25.8769    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0851  -26.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9094  -26.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3264  -25.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9132  -25.1670    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0903  -25.1659    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1514  -25.8892    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5667  -25.1764    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3917  -25.1796    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7993  -25.8976    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6235  -25.9011    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0396  -25.1877    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6255  -24.4693    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8026  -24.4693    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
  5  7  1  0     0  0
 29 30  1  0     0  0
 11 15  1  0     0  0
 30 31  2  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.67778070526608

><pIC50 value against TTDC00076>
5.73754891026957

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.0404   -7.9603    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0378   -8.7790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3159   -9.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6047   -8.7889    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6091   -7.9619    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3217   -7.5552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1030   -7.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8397   -7.9599    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5404   -7.5439    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5062   -6.6951    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8140   -6.3266    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1137   -6.7431    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7546   -9.1904    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.1659   -8.4737    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3386   -9.9070    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4667   -9.6062    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1833   -9.1904    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8954   -9.6062    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1833   -8.3677    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4667  -10.4289    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833  -10.8449    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8888  -12.1511    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6712  -11.8854    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6327  -12.9388    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8079  -12.9300    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5671  -12.1334    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7814  -11.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3941  -13.6510    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8043  -14.3664    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6328  -14.3747    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0466  -13.6571    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833  -11.6674    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2028   -6.2575    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9068   -5.8411    0.0000 N   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
  1  2  2  0     0  0
 33 34  3  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          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 TTDC00076>
6.73518217699046

$$$$

          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 TTDC00076>
8.88605664769316

$$$$

          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
    4.1292   -4.3292    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
    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
    4.1292   -5.1625    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
    5.5625   -0.1917    0.0000 C   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
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.5667    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
    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
    2.7000   -4.3292    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
    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 15  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24  7  1  0     0  0
 25 22  1  0     0  0
 26 12  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 33 29  1  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDC00076>
5.15490195998574

$$$$

          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 TTDC00076>
7.09691001300806

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
   -3.9967    0.3428    0.0000 C   0  0
   -3.7506   -0.4472    0.0000 C   0  0
   -2.9463   -0.6296    0.0000 C   0  0
   -2.3849   -0.0191    0.0000 C   0  0
   -2.6358    0.7726    0.0000 C   0  0
   -3.4407    0.9494    0.0000 C   0  0
   -3.6896    1.7360    0.0000 O   0  0
   -3.1062    2.3193    0.0000 C   0  0
   -2.3061    2.1038    0.0000 C   0  0
   -1.9372    3.4838    0.0000 C   0  0
   -2.7352    3.6971    0.0000 C   0  0
   -1.7253    2.6861    0.0000 C   0  0
   -3.3212    3.1127    0.0000 C   0  0
   -2.7008   -1.4173    0.0000 C   0  0
   -3.5202   -1.5210    0.0000 C   0  0
   -3.8383   -2.2783    0.0000 N   0  0
   -3.3409   -2.9369    0.0000 C   0  0
   -2.5216   -2.8332    0.0000 N   0  0
   -2.1995   -2.0708    0.0000 C   0  0
   -1.3811   -1.9661    0.0000 O   0  0
   -4.0192   -0.8640    0.0000 O   0  0
   -3.6615   -3.6971    0.0000 O   0  0
   -1.7487   -0.9237    0.0000 N   0  0
   -1.0553   -1.3694    0.0000 C   0  0
   -0.3266   -0.9940    0.0000 C   0  0
   -0.2850   -0.1713    0.0000 N   0  0
   -0.9783    0.2744    0.0000 C   0  0
   -1.7133   -0.1023    0.0000 C   0  0
    0.4488    0.2056    0.0000 C   0  0
    1.1633   -0.2069    0.0000 C   0  0
    0.4488    1.0306    0.0000 O   0  0
    1.1604   -1.0327    0.0000 C   0  0
    1.8743   -1.4448    0.0000 C   0  0
    2.5903   -1.0307    0.0000 C   0  0
    2.5866   -0.2027    0.0000 C   0  0
    1.8722    0.2057    0.0000 C   0  0
    3.3047   -1.4432    0.0000 C   0  0
    4.0192   -1.8557    0.0000 N   0  0
 17 18  1  0
 18 19  1  0
  3 14  1  0
 10 11  1  0
 19 20  2  0
  4  5  1  0
 15 21  2  0
  2  3  1  0
 17 22  2  0
  5  6  2  0
 14 23  1  0
 23 24  1  0
  6  1  1  0
  8 13  1  0
  9 12  1  0
 12 10  2  0
 11 13  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 14 15  1  0
 26 29  1  0
  1  2  2  0
 29 30  1  0
  6  7  1  0
 29 31  2  0
  3  4  2  0
 30 32  2  0
  7  8  1  0
 32 33  1  0
  8  9  2  0
 33 34  2  0
 34 35  1  0
 14 19  1  0
 35 36  2  0
 36 30  1  0
 15 16  1  0
 16 17  1  0
 37 38  3  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
7.34678748622466

><pIC50 value against TTDC00076>
7.36653154442041

$$$$

          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 TTDC00076>
8.95860731484177

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

          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 TTDC00076>
8

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    3.1917   -3.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2125   -2.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7917   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -3.4000    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  8  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  4  2  0     0  0
  2  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  5  2  0     0  0
 15 19  2  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 15 20  1  0     0  0
  6 13  1  0     0  0
 31 30  1  0     0  0
 24 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

  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 TTDC00076>
7.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    1.0125   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    3.4958    0.0000 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  1  1  0     0  0
  8 16  2  0     0  0
  9 21  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13  9  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 24  1  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 28  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 12  1  0     0  0
 28 29  2  0     0  0
 29 23  1  0     0  0
 30 22  2  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 33 10  2  0     0  0
 34 13  2  0     0  0
 35 16  1  0     0  0
 36 32  2  0     0  0
 37 32  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 40 37  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 30 28  1  0     0  0
 26 12  1  0     0  0
  6  4  1  0     0  0
  8 10  1  0     0  0
 41 42  2  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00076>
7.07058107428571

$$$$

  SciTegic11081110012D

 30 32  0  0  0  0            999 V2000
    1.4437  -10.4046    0.0000 S   0  0
    1.4383  -11.2296    0.0000 O   0  0
    2.1554  -10.8218    0.0000 O   0  0
    2.6859   -9.6983    0.0000 C   0  0
    2.2665  -10.4098    0.0000 C   0  0
    2.6708  -11.1249    0.0000 C   0  0
    3.4961  -11.1345    0.0000 O   0  0
    3.9155  -10.4230    0.0000 C   0  0
    3.5095   -9.7017    0.0000 C   0  0
   -0.6125   -9.6792    0.0000 C   0  0
   -1.0292  -10.3917    0.0000 C   0  0
   -0.6227  -11.1048    0.0000 C   0  0
    0.2020  -11.1117    0.0000 C   0  0
    0.6187  -10.3992    0.0000 N   0  0
    0.2106   -9.6798    0.0000 C   0  0
    1.8609   -9.6928    0.0000 C   0  0
    3.1030   -8.9865    0.0000 N   0  0
    3.9280   -8.9920    0.0000 O   0  0
    2.6953   -8.2694    0.0000 C   0  0
    3.1124   -7.5576    0.0000 O   0  0
   -1.8542  -10.3871    0.0000 C   0  0
   -2.2627   -9.6703    0.0000 C   0  0
   -3.0877   -9.6657    0.0000 C   0  0
   -3.4965   -8.9516    0.0000 C   0  0
   -4.3127   -8.9467    0.0000 C   0  0
   -4.7370   -9.6594    0.0000 C   0  0
   -4.3250  -10.3785    0.0000 C   0  0
   -3.5022  -10.3799    0.0000 C   0  0
   -3.0911  -11.0952    0.0000 C   0  0
   -5.5620   -9.6525    0.0000 Cl  0  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 26 30  1  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00076>
5.92081875395237

$$$$

          11280715192D 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  2  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
    8.7625   -2.0875    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
    7.9250   -1.4500    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  6     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  1     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>
6.38721614328026

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25  9  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

 36 39  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
    4.4500   -0.0875    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
    5.1625    0.3250    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
    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
    5.1542    1.1500    0.0000 C   0  0  3  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
   -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   -0.0875    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    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.5583    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  2  0     0  0
 10 13  1  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 19  1  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 25  2  0     0  0
 20 24  1  0     0  0
 21 16  1  0     0  0
 22 12  1  0     0  0
  6 23  1  6     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
  2 36  1  1     0  0
  5  8  1  0     0  0
 28 35  2  0     0  0
 20 14  2  0     0  0
 30 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDC00076>
7.06048074738138

$$$$

          11280715312D 1   1.00000     0.00000     0

 26 28  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
    4.5917   -0.9292    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
    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 O   0  0  0  0  0  0           0  0  0
    5.3042   -2.1667    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  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 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 20 22  1  0     0  0
  4  6  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.14026143380285

><pIC50 value against TTDC00076>
5.38721614328026

$$$$

          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 TTDC00076>
8.67778070526608

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -1.0396    3.0005    0.0000 C   0  0
   -0.5580    2.3307    0.0000 C   0  0
   -0.8973    1.5787    0.0000 C   0  0
   -1.7182    1.4966    0.0000 C   0  0
   -2.1998    2.1664    0.0000 C   0  0
   -1.8605    2.9184    0.0000 N   0  0
   -3.0207    2.0843    0.0000 Cl  0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 17 20  1  0
 23 25  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
6.98296666070122

><pIC50 value against TTDC00076>
6.95860731484177

$$$$

          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 TTDC00076>
6.2572748686953

$$$$

          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 TTDC00076>
8.44369749923271

$$$$

          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 TTDC00076>
9.30102999566398

$$$$

          11280715282D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    4.3000   -1.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0167   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4125    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.3917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  5  4  1  6     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  1  7  1  1     0  0
  8 16  2  0     0  0
  9 20  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16 18  1  0     0  0
 17  3  2  0     0  0
 18  9  2  0     0  0
 19  4  2  0     0  0
 20 24  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 25  1  0     0  0
 25 29  2  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 13  1  0     0  0
 32 11  2  0     0  0
 33 12  2  0     0  0
 34 16  1  0     0  0
 35 31  1  0     0  0
 36 31  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 15 14  1  0     0  0
 25 30  1  0     0  0
 11  8  1  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.11294562194904

><pIC50 value against TTDC00076>
6.59859945921846

$$$$

          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 TTDC00076>
8.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.1893  -25.0846    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1881  -25.9123    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9010  -26.3252    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6204  -25.9117    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6172  -25.0807    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8990  -24.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8997  -27.1502    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6134  -27.5638    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6077  -28.3862    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3206  -28.7998    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0369  -28.3884    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0355  -27.5591    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220  -27.1492    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8951  -23.8469    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6077  -23.4310    0.0000 S   0  0  3  0  0  0           0  0  0
   13.1788  -23.4377    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4662  -23.8535    0.0000 C   0  0  1  0  0  0           0  0  0
   15.3176  -23.0130    0.0000 C   0  0  3  0  0  0           0  0  0
   15.0250  -24.1428    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1915  -22.7187    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7512  -28.8011    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7498  -23.4444    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0373  -23.8602    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7460  -22.6194    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3209  -23.4510    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4701  -24.6785    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0355  -23.4193    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3105  -22.1881    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 18 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.90903692340427

><pIC50 value against TTDC00076>
6.54363396687096

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    7.1792   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -4.5792    0.0000 Si  0  0  3  0  0  0           0  0  0
    9.3250   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.9417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.9542    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.7917    0.0000 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  1  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13 15  1  0     0  0
 14  6  2  0     0  0
 15 22  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 17  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 27  1  0     0  0
 25  9  2  0     0  0
 26  9  1  0     0  0
 27 31  1  0     0  0
 28 24  1  0     0  0
 29 36  2  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 33  2  0     0  0
 36 34  1  0     0  0
 37 13  1  0     0  0
 38 13  1  0     0  0
 39 13  1  0     0  0
 30 27  2  0     0  0
  8 19  1  0     0  0
  6  5  1  0     0  0
 15 23  1  0     0  0
 35 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00076>
6.25963731050576

$$$$

  SciTegic12011113542D

 45 50  0  0  0  0            999 V2000
    7.4665  -23.3262    0.0000 N   0  0
    8.2729  -23.1521    0.0000 C   0  0
    4.4861  -21.5083    0.0000 C   0  0
    4.4849  -22.3357    0.0000 C   0  0
    5.1980  -22.7501    0.0000 C   0  0
    5.9162  -22.3352    0.0000 C   0  0
    5.9133  -21.5047    0.0000 C   0  0
    5.1979  -21.0955    0.0000 C   0  0
    5.1955  -20.2705    0.0000 O   0  0
    5.9087  -19.8559    0.0000 C   0  0
    6.6264  -20.2701    0.0000 C   0  0
    7.3393  -19.0337    0.0000 C   0  0
    6.6237  -18.6211    0.0000 C   0  0
    7.3375  -19.8590    0.0000 C   0  0
    5.9064  -19.0339    0.0000 C   0  0
    4.8068  -23.4708    0.0000 C   0  0
    3.9811  -23.4900    0.0000 C   0  0
    3.5871  -24.2108    0.0000 N   0  0
    4.0144  -24.9169    0.0000 C   0  0
    4.8401  -24.8977    0.0000 N   0  0
    5.2386  -24.1723    0.0000 C   0  0
    6.0633  -24.1519    0.0000 O   0  0
    3.5521  -22.7854    0.0000 O   0  0
    3.6176  -25.6403    0.0000 O   0  0
    5.6107  -23.2942    0.0000 N   0  0
    6.1389  -23.9569    0.0000 C   0  0
    6.9436  -23.9445    0.0000 C   0  0
    5.8070  -22.4877    0.0000 C   0  0
    6.5578  -22.1551    0.0000 C   0  0
    7.3176  -22.5514    0.0000 C   0  0
    8.5254  -22.3667    0.0000 O   0  0
    8.8269  -23.7635    0.0000 C   0  0
    9.6269  -23.5868    0.0000 C   0  0
   10.2409  -24.1259    0.0000 C   0  0
   10.9472  -23.7107    0.0000 N   0  0
   10.7705  -22.9107    0.0000 C   0  0
    9.9551  -22.8316    0.0000 S   0  0
   10.1631  -24.9473    0.0000 O   0  0
   11.3177  -22.2932    0.0000 N   0  0
   12.1260  -22.4583    0.0000 C   0  0
   12.3831  -23.2384    0.0000 C   0  0
   13.7381  -22.7898    0.0000 C   0  0
   13.4785  -22.0057    0.0000 C   0  0
   13.1875  -23.4047    0.0000 C   0  0
   12.6683  -21.8365    0.0000 C   0  0
 21 22  2  0
 12 13  1  0
 17 23  2  0
  3  4  2  0
 19 24  2  0
  6  7  1  0
 16 25  1  0
  7  8  2  0
 10 15  1  0
 11 14  1  0
 14 12  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 29 30  1  0
 30  1  1  0
  1 27  1  0
 28 29  1  0
 13 15  2  0
  2 31  2  0
 16 17  1  0
  2 32  1  0
  8  3  1  0
 33 32  1  0
 33 34  1  0
  4  5  1  0
  8  9  1  0
  1  2  1  0
  9 10  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 10 11  2  0
 34 38  2  0
 16 21  1  0
 36 39  2  0
 17 18  1  0
 39 40  1  0
 40 41  2  0
 18 19  1  0
 42 43  1  0
 19 20  1  0
 20 21  1  0
  5 16  1  0
  5  6  2  0
 40 45  1  0
 41 44  1  0
 44 42  2  0
 43 45  2  0
M  END

><pIC50 value against TTDC00104>
6.73518217699046

><pIC50 value against TTDC00076>
7.11918640771921

$$$$

  SciTegic05161214222D

 22 24  0  0  0  0            999 V2000
   -2.3641   -5.5912    0.0000 O   0  0
   -3.1896   -5.5912    0.0000 S   0  0
   -2.7768   -6.3062    0.0000 O   0  0
   -2.7764   -3.4942    0.0000 C   0  0
   -3.6020   -3.4937    0.0000 S   0  0
   -3.8594   -4.2782    0.0000 C   0  0
   -3.1899   -4.7657    0.0000 N   0  0
   -2.5242   -4.2789    0.0000 C   0  0  2  0  0  0
   -1.7391   -4.5341    0.0000 C   0  0
   -1.5675   -5.3417    0.0000 O   0  0
   -1.1255   -3.9818    0.0000 N   0  0
   -0.3404   -4.2370    0.0000 O   0  0
   -3.9037   -6.0047    0.0000 C   0  0
   -4.6185   -5.5909    0.0000 C   0  0
   -5.3326   -6.0037    0.0000 C   0  0
   -5.3321   -6.8301    0.0000 C   0  0
   -3.9007   -6.8269    0.0000 C   0  0
   -4.6115   -7.2394    0.0000 C   0  0
   -4.6088   -8.0594    0.0000 C   0  0
   -3.8959   -8.4678    0.0000 C   0  0
   -3.1843   -8.0504    0.0000 C   0  0
   -3.1906   -7.2317    0.0000 N   0  0
 11 12  1  0
  7  2  1  0
  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
 16 18  1  0
 17 13  1  0
  2  1  2  0
  8  9  1  1
 17 18  1  0
  3  2  2  0
 18 19  2  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 17  2  0
M  END

><pIC50 value against TTDC00104>
6.14874165128093

><pIC50 value against TTDC00076>
6.2518119729938

$$$$

          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 TTDC00076>
6.19246497193115

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00076>
9.15490195998574

$$$$

          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 TTDC00076>
5.67366413907125

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00076>
6.16749108729376

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.2042   -2.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7875   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4042   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7667   -2.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7625   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -2.7500    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
    8.9417   -3.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5625   -3.4167    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0167   -2.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -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 11  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  3  1  0     0  0
 11 20  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14 21  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 27  2  0     0  0
 21 25  2  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24 15  2  0     0  0
 25 16  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 12  1  0     0  0
 31 10  1  0     0  0
 32 31  1  0     0  0
 24 21  1  0     0  0
 32 30  1  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.21467016498923

><pIC50 value against TTDC00076>
9.49485002168009

$$$$

          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 TTDC00076>
9.30102999566398

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00076>
7.32790214206428

$$$$

          11280715352D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    5.0042   -3.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6042   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292   -2.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -2.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
  3 13  1  6     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 23  2  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 18 22  1  0     0  0
 20 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.17392519729917

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          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 TTDC00076>
7.79588001734407

$$$$

  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
    4.8179   -9.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4010   -9.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7858  -10.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.9048   -8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 
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 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
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 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
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 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 TTDC00076>
7.18045606445813

$$$$

          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
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    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
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    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
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    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 TTDC00076>
8.61978875828839

$$$$

          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
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   -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
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   -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
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
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    1.5125   -1.1167    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
  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  1     0  0
  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
 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  4  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 21  1  0     0  0
 27 18  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 22  1  0     0  0
 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 TTDC00076>
9

$$$$

  SciTegic01311317052D

 26 28  0  0  0  0            999 V2000
    2.5500  -18.7000    0.0000 N   0  0
    2.5500  -19.5250    0.0000 C   0  0
    3.2620  -19.9333    0.0000 C   0  0
    3.9740  -19.5250    0.0000 C   0  0
    3.9740  -18.7000    0.0000 C   0  0
    3.2620  -18.2833    0.0000 C   0  0
    1.8343  -18.2896    0.0000 O   0  0
    3.2620  -17.4583    0.0000 O   0  0
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    5.1044  -19.0028    0.0000 O   0  0
    4.2754  -17.5762    0.0000 O   0  0
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    6.0973  -16.6305    0.0000 C   0  0
    5.3904  -17.0509    0.0000 C   0  0
    7.5302  -16.6161    0.0000 O   0  0
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    9.6735  -17.0026    0.0000 C   0  0
    8.9551  -16.6014    0.0000 C   0  0
   10.4041  -18.2359    0.0000 O   0  0
   10.4138  -19.0608    0.0000 C   0  0
 10 13  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
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 16 17  2  0
 17 10  1  0
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  5  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
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 20 21  1  0
  3  4  1  0
 21 22  2  0
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 22 23  1  0
  4  5  1  0
 23 24  2  0
 24 19  1  0
  9 12  2  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
6.77598518862714

><pIC50 value against TTDC00076>
7.05601112492623

$$$$

  Mrv0541 04051115152D          

 18 18  0  0  0  0            999 V2000
    0.6345   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.4566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    3.9316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 10  3  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  7 10  1  0  0  0  0
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  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00076>
5.20065945054642

$$$$

  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
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   21.1652   -7.0099    0.0000 C   0  0
   20.7727   -7.7356    0.0000 O   0  0
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   19.4760   -5.6276    0.0000 C   0  0
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   18.6513   -5.6506    0.0000 C   0  0
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   21.1253   -5.5816    0.0000 C   0  0
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   20.6931   -4.8789    0.0000 C   0  0
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 10 12  1  0
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 12 13  1  0
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 17 19  1  0
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 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 TTDC00076>
8.14266750356873

$$$$

  SciTegic02131210002D

 27 29  0  0  0  0            999 V2000
   11.5667    3.4917    0.0000 O   0  0
   11.9833    2.7750    0.0000 S   0  0
   12.3957    3.4942    0.0000 O   0  0
    8.4277   -0.1208    0.0000 C   0  0
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   10.5639    1.1188    0.0000 C   0  0
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   13.9526    4.1667    0.0000 C   0  0
   14.1027    2.3198    0.0000 C   0  0
   14.7685    4.0548    0.0000 C   0  0
   14.8904    2.5698    0.0000 N   0  0
   15.1837    3.3420    0.0000 C   0  0
   13.9858    1.5031    0.0000 O   0  0
   15.4573    1.9705    0.0000 O   0  0
    9.1412   -2.1860    0.0000 Cl  0  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
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 15 16  2  0
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 14  2  1  0
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 18 17  1  6
  3  2  2  0
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  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
  2  1  2  0
  6 27  1  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00076>
8.22914798835786

$$$$

          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
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    3.3375   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
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  2  1  1  0     0  0
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 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 TTDC00076>
5.23657200643706

$$$$

          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 TTDC00076>
6.03621217265444

$$$$

  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 TTDC00076>
7.20065945054642

$$$$

          11280715142D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
    4.3667   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    5.0792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -2.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  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
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
5.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.8667   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8667   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5792   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5792   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.4250    0.0000 I   0  0  0  0  0  0           0  0  0
    2.5792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -3.6292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15 20  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 24  2  0     0  0
 21 15  1  0     0  0
 22 29  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30  9  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 20 23  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280714582D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    5.7667   -2.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6250   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -1.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0792    1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -9.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417  -10.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    2.4125    0.0000 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 14  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 26  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 29  2  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 10 18  2  0     0  0
  7 19  1  0     0  0
 30 36  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00076>
5.69897000433602

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -1.3437  -15.8248    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9570  -16.3814    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7779  -17.1831    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9894  -17.4390    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3781  -16.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5615  -16.0746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7373  -16.1286    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.3477  -16.6847    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1279  -16.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7383  -16.9880    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3072  -15.6277    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1684  -17.4888    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3818  -17.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7372  -19.1881    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5651  -19.1415    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2958  -19.8836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4988  -19.6679    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4541  -18.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7562  -18.3936    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9219  -20.2550    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1322  -21.0432    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375  -21.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5144  -20.6748    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2025  -18.5502    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4188  -17.1277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2132  -17.3702    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0081  -17.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1976  -18.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9828  -18.6547    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5884  -18.0945    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3982  -17.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6113  -17.0498    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3839  -18.3318    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5754  -19.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8554  -19.5438    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
  9 10  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00076>
8.01322826573375

$$$$

          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 TTDC00076>
8.03621217265444

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    1.4917   -4.4917    0.0000 P   0  0  3  0  0  0           0  0  0
    5.4792   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1417   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7792   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 27  1  0     0  0
 25 18  1  0     0  0
 26  8  1  0     0  0
 27 15  1  0     0  0
 28 32  1  0     0  0
 29 34  1  0     0  0
 30 26  1  0     0  0
 31 13  1  0     0  0
 32 24  1  0     0  0
 33 16  1  0     0  0
 34 30  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 28  2  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 37  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 40  1  0     0  0
 48 35  1  0     0  0
 49 43  1  0     0  0
 50 47  2  0     0  0
 51 46  1  0     0  0
 48 49  2  0     0  0
 45 51  2  0     0  0
  6 16  1  0     0  0
 50 44  1  0     0  0
 33 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00076>
8

$$$$

          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 TTDC00076>
6.88605664769316

$$$$

          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 TTDC00076>
8.48148606012211

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.7076  -14.4248    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7076  -15.2547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4224  -15.6674    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417  -15.2547    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417  -14.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4224  -14.0076    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4212  -13.1823    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8569  -14.0129    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5712  -14.4262    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2794  -14.8374    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9850  -13.7122    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1628  -15.1435    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2747  -15.6575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9820  -16.0686    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6932  -15.6609    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6926  -14.8377    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9847  -14.4302    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9918  -14.0139    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4075  -16.0743    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1227  -15.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8330  -16.0774    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5478  -15.6662    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5491  -14.8400    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8297  -14.4266    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1180  -14.8402    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8577  -13.1876    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2638  -14.4272    0.0000 C   0  0  3  0  0  0           0  0  0
   16.9741  -14.0076    0.0000 F   0  0  0  0  0  0           0  0  0
   16.6801  -15.1398    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8477  -13.7144    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.98088370955293

><pIC50 value against TTDC00076>
7.48678239993206

$$$$

          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 TTDC00076>
9.30102999566398

$$$$

          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 TTDC00076>
7.76447155309245

$$$$

          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 TTDC00076>
8

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00076>
9.01772876696043

$$$$

          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 TTDC00076>
7

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00076>
5.52287874528034

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          11280715432D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -1.3583    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3583   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7833    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7833   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
 13  8  1  0     0  0
  7  4  1  0     0  0
 19 21  2  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00076>
8.32790214206428

$$$$

  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 TTDC00076>
6.88605664769316

$$$$

          11280715522D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -1.5655  -18.6118    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5631  -19.4308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8408  -19.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1295  -19.4407    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9987  -18.1966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9987  -17.3733    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2840  -16.9633    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4218  -17.3727    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1335  -16.9609    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4145  -15.7268    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7058  -16.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8444  -15.7237    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 13  2  0     0  0
 10 14  1  0     0  0
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 16 17  2  0     0  0
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 18 19  1  0     0  0
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 23 24  2  0     0  0
 24 25  1  0     0  0
 18 25  2  0     0  0
 16 26  1  0     0  0
 20 26  1  0     0  0
 15 26  1  0     0  0
  5 27  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
 27 32  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
  6  1  1  0     0  0
 30 33  1  0     0  0
  2  7  1  0     0  0
 33 34  2  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
  7  9  2  0     0  0
 35 36  2  0     0  0
  7 10  1  0     0  0
 36 37  1  0     0  0
 10 11  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 11 12  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00076>
6.58838029403677

$$$$

  SciTegic05161214222D

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00076>
9.65757731917779

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    8.8451   -4.3354    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8451   -5.1658    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5603   -5.5787    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2800   -5.1658    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2800   -4.3354    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5603   -3.9179    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.9955   -3.9233    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7103   -4.3368    0.0000 S   0  0  3  0  0  0           0  0  0
   12.4190   -4.7483    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1244   -3.6223    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3017   -5.0545    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4141   -5.5688    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1220   -5.9801    0.0000 C   0  0  0  0  0  0           0  0  0
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   13.8329   -4.7485    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1245   -4.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1289   -3.9243    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5483   -5.9859    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2639   -5.5737    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9745   -5.9888    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6896   -5.5775    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6910   -4.7508    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9713   -4.3373    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2591   -4.7510    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4061   -4.3378    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.61618463401957

><pIC50 value against TTDC00076>
6.5016894462104

$$$$

          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
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    4.8292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6625    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2208   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  1  1  0     0  0
  6 10  1  1     0  0
 11  5  2  0     0  0
  7 12  1  6     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 29  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 34 32  2  0     0  0
 21 16  2  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00076>
8.53760200210104

$$$$

  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
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   -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
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   -0.3549   -7.6253    0.0000 C   0  0
    0.3569   -8.0371    0.0000 C   0  0
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   -0.3612   -6.8023    0.0000 C   0  0
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 10  7  1  0
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 17 18  2  0
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 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 TTDC00076>
8.76955107862173

$$$$

  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 TTDC00076>
10

$$$$

          08180812482D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    8.3313  -20.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3313  -21.3512    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0465  -21.7641    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7662  -21.3512    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7662  -20.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0465  -20.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0452  -19.2775    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4818  -20.1087    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1965  -20.5223    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9051  -20.9337    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6106  -19.8078    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7879  -21.2399    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9004  -21.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6081  -22.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3197  -21.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3191  -20.9339    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6108  -20.5262    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6151  -20.1097    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0344  -22.1713    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7500  -21.7592    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4607  -22.1743    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1759  -21.7629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1772  -20.9363    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4574  -20.5227    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7453  -20.9365    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4826  -19.2829    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8923  -20.5233    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6074  -20.9359    0.0000 C   0  0  3  0  0  0           0  0  0
   18.3141  -21.3466    0.0000 F   0  0  0  0  0  0           0  0  0
   18.0213  -20.2213    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2011  -21.6548    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 23 27  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  2  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.24412514432751

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

          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 TTDC00076>
9.22184874961636

$$$$

          11280714442D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    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
    3.9417   -4.2500    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
    0.1625   -3.0417    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
    0.8792   -3.4542    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
    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
    4.4500    0.2583    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
    3.7375    0.6708    0.0000 Cl  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
    3.0250   -2.2167    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
    3.4917   -4.9375    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
    5.1625   -0.9792    0.0000 C   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
    3.8625   -5.6792    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
    5.8792   -0.5667    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
    3.1500   -4.0375    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
  6 21  1  6     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 10  1  0     0  0
 29 15  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
  2 34  1  1     0  0
  5  8  1  0     0  0
 27 31  2  0     0  0
 12 19  2  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00076>
6.82390874094432

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 40  0     0  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  3  0  0  0           0  0  0
    9.6875   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5125   -2.6375    0.0000 C   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
    2.0500   -0.0917    0.0000 N   0  0  3  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
    2.2542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3083   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -3.4500    0.0000 O   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
   10.3042    0.2875    0.0000 F   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
    0.8792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -1.8417    0.0000 C   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
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    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
   -0.1000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.2375    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 14  1  0     0  0
  5 24  1  0     0  0
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 10  7  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
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 32 33  2  0     0  0
 33 28  1  0     0  0
 34 35  1  0     0  0
 35 28  2  0     0  0
 36 13  1  0     0  0
 37 12  1  0     0  0
 30 27  2  0     0  0
 25  5  1  0     0  0
 26 32  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.3767507096021

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9152   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -7.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -7.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -6.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -5.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -5.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -7.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 13 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 
 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 
  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 
  1  2  2  0  0  0  0 
 17 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.14874165128093

><pIC50 value against TTDC00076>
6.3767507096021

$$$$

          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 TTDC00076>
7.36653154442041

$$$$

          11280715492D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    8.8990  -15.3131    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1783  -14.9116    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9116  -16.1380    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7569  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7557  -16.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4706  -16.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1870  -16.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1841  -15.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4688  -14.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0423  -14.9001    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0421  -14.0751    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3280  -15.3128    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6134  -14.9005    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9021  -16.5507    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6172  -16.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3324  -17.3735    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3307  -18.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0456  -18.6110    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7620  -18.1977    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7591  -17.3672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0438  -16.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3282  -16.1378    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6138  -16.5505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6083  -17.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3201  -17.7922    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3146  -18.6172    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0263  -19.0344    0.0000 C   0  0  0  0  0  0           0  0  0
  7 14  1  0     0  0
  7  8  1  0     0  0
 14 15  3  0     0  0
  4  5  2  0     0  0
 15 16  1  0     0  0
  8  9  2  0     0  0
 16 17  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
  1  3  2  0     0  0
 18 19  2  0     0  0
  4 10  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  2  0     0  0
 12 22  1  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  6  7  2  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13  1  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.77989191195995

><pIC50 value against TTDC00076>
5.26680273489343

$$$$

  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
    7.3056  -12.5337    0.0000 C   0  0
    7.3090  -11.7061    0.0000 C   0  0
    7.3090  -10.8835    0.0000 S   0  0
    7.7213  -10.1689    0.0000 O   0  0
    6.8963  -10.1691    0.0000 O   0  0
    8.0236  -11.2958    0.0000 C   0  0
    8.0224  -12.1232    0.0000 C   0  0
    8.7372  -12.5360    0.0000 C   0  0
    9.4537  -12.1227    0.0000 C   0  0
    9.4508  -11.2922    0.0000 C   0  0
    8.7354  -10.8830    0.0000 C   0  0
   10.1688  -12.5341    0.0000 O   0  0
    5.8801  -10.8838    0.0000 C   0  0
    5.8799  -10.0588    0.0000 O   0  0
    5.1657  -11.2965    0.0000 N   0  0
    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
   12.3077  -12.1193    0.0000 C   0  0
   12.3069  -11.2934    0.0000 C   0  0
   11.5867  -10.8822    0.0000 C   0  0
   10.8763  -11.2975    0.0000 C   0  0
   13.0201  -10.8789    0.0000 S   0  0
   13.7358  -11.2893    0.0000 C   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
 24 27  1  0
  7  9  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
10

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 57  0     0  0            999 V2000
    8.4250   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.7125    0.0000 P   0  0  3  0  0  0           0  0  0
    7.7125   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2875   -2.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.7250    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
    9.8125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1333   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  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
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 14  2  0     0  0
 18 28  1  0     0  0
 19 15  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 11  2  0     0  0
 25  3  1  0     0  0
 26 16  2  0     0  0
 27  2  1  0     0  0
 28 16  1  0     0  0
 29 23  2  0     0  0
 30 19  1  0     0  0
 31 11  1  0     0  0
 32  7  1  0     0  0
 33 29  1  0     0  0
 34 22  1  0     0  0
 35 30  1  0     0  0
 36 23  1  0     0  0
 37 41  1  0     0  0
 38 32  1  0     0  0
 39 14  1  0     0  0
 40 17  1  0     0  0
 41 38  1  0     0  0
 42 34  1  0     0  0
 43 34  2  0     0  0
 44 37  2  0     0  0
 45 37  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
 48 45  2  0     0  0
 49 44  1  0     0  0
 50 43  1  0     0  0
 51 42  2  0     0  0
 52 50  2  0     0  0
 53 48  1  0     0  0
 17 10  1  0     0  0
 47 40  2  0     0  0
 53 49  2  0     0  0
 52 51  1  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

          11280715522D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   10.6360  -16.1002    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0227  -16.6568    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2018  -17.4585    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.5910  -17.3253    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.8279  -20.6463    0.0000 C   0  0  0  0  0  0           0  0  0
  8 12  1  0     0  0
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 13 24  1  0     0  0
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  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
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 30 31  1  0     0  0
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 31 32  2  0     0  0
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 30 33  1  0     0  0
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 33 34  1  0     0  0
  9 10  1  0     0  0
 34 35  1  0     0  0
  9 11  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00076>
7.65757731917779

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
   -4.6186    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    2.8542   -4.2375    0.0000 S   0  0  3  0  0  0           0  0  0
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   -0.4375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9125   -4.3125    0.0000 Br  0  0  0  0  0  0           0  0  0
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 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
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 20  4  1  0     0  0
 21  8  1  0     0  0
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 35 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00076>
5.11350927482752

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    9.8661  -22.3069    0.0000 N   0  0
   14.8618  -23.5426    0.0000 N   0  0
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   12.0138  -23.5426    0.0000 C   0  0
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  2  7  1  0
 17 18  1  0
 15  2  1  0
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 21  1  1  0
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 21 22  2  0
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 10 11  1  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 12 13  1  0
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 26 27  1  0
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 28 23  1  0
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 14 16  2  0
  2  3  1  0
 14 17  1  0
  1 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.46344155742847

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
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   -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
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   -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
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 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 TTDC00076>
8.07058107428571

$$$$

  SciTegic01161211212D

 22 22  0  0  0  0            999 V2000
   15.3152  -15.7833    0.0000 C   0  0
   15.3141  -16.6107    0.0000 C   0  0
   16.0289  -17.0235    0.0000 C   0  0
   16.7453  -16.6102    0.0000 C   0  0
   16.7425  -15.7797    0.0000 C   0  0
   16.0271  -15.3705    0.0000 C   0  0
   16.0246  -14.5455    0.0000 S   0  0
   16.4455  -13.8343    0.0000 N   0  0
   17.2704  -13.8447    0.0000 C   0  0  1  0  0  0
   17.6739  -14.5642    0.0000 C   0  0
   17.2525  -15.2735    0.0000 O   0  0
   18.4989  -14.5746    0.0000 N   0  0
   18.9024  -15.2942    0.0000 O   0  0
   15.3042  -14.1292    0.0000 O   0  0
   15.4333  -15.1250    0.0000 O   0  0
   16.0287  -17.8485    0.0000 Br  0  0
   17.6918  -13.1354    0.0000 C   0  0
   18.5168  -13.1457    0.0000 C   0  0
   18.9382  -12.4365    0.0000 N   0  0
   19.7631  -12.4468    0.0000 C   0  0
   20.1845  -11.7376    0.0000 O   0  0
   20.1666  -13.1664    0.0000 C   0  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
  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  2  0
  2  3  1  0
 20 22  1  0
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00076>
6.72124639904717

$$$$

          08180812482D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -4.1540    0.4767    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1553   -0.3509    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4423   -0.7638    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7230   -0.3503    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7262    0.4807    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4443    0.8895    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4437   -1.5888    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7300   -2.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7357   -2.8248    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0227   -3.2384    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3066   -2.8270    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3078   -1.9977    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0213   -1.5878    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4482    1.7144    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7357    2.1303    0.0000 S   0  0  3  0  0  0           0  0  0
   -4.1646    2.1236    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8771    1.7078    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5934    2.1169    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8733    0.8829    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5857    0.4669    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0258    2.5483    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3184    1.4185    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1518    2.8426    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 15 21  1  0     0  0
  2  3  1  0     0  0
 15 22  2  0     0  0
 10 11  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.83268266525182

><pIC50 value against TTDC00076>
6.41680122603138

$$$$

  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 TTDC00076>
6.49757288001557

$$$$

          05270816392D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    2.3901   -2.8392    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3912   -3.6656    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1030   -2.4271    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6721   -2.4291    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6710   -1.6027    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1053   -4.0759    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8182   -3.6640    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8173   -2.8376    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8040   -2.0122    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6437   -2.8326    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5321   -4.0743    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2425   -5.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9568   -4.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9561   -4.0717    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2383   -3.6631    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6700   -5.3077    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3986   -4.9186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0962   -5.3602    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8238   -4.9679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8515   -4.1451    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.4231   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6742   -4.0776    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5333   -4.9006    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5793   -3.7545    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2868   -3.3475    0.0000 F   0  0  0  0  0  0           0  0  0
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    1.6785   -7.3788    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3907   -6.1406    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3925   -7.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3935   -8.6154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6795   -9.0225    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -9.8479    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3933  -10.2601    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1105   -9.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1096   -9.0232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0189   -3.0479    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
  2  6  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  7 11  1  0     0  0
  2 23  1  6     0  0
 11 24  2  0     0  0
  1  2  1  0     0  0
 20 25  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  1  4  1  0     0  0
 23 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 23 32  1  0     0  0
 15 11  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 13 16  1  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 35 37  2  0     0  0
  4  5  1  0     0  0
 36 38  1  0     0  0
 17 18  2  0     0  0
 38 39  1  0     0  0
  8 10  2  0     0  0
 39 40  2  0     0  0
 18 19  1  0     0  0
 40 41  1  0     0  0
  1  3  2  0     0  0
 41 42  2  0     0  0
 19 20  2  0     0  0
 42 43  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
  8 45  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.58169870868026

><pIC50 value against TTDC00076>
7.53760200210104

$$$$

          05270816392D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   -3.9789    1.6959    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2644    1.2834    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.9789    2.5209    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6935    1.2834    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5500    1.6959    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8355    1.2834    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1210    1.6959    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4125    2.1175    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7038    0.9841    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5377    2.4078    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8355    0.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5538   -0.7746    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8387   -1.1879    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1219   -0.7710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1251    0.0519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8374   -2.0115    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1367   -2.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1675   -3.2709    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4676   -3.7063    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2609   -3.3171    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2851   -2.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4154   -2.0565    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2644    0.4584    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9622   -3.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500    0.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4079    1.6959    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  1  4  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  7  8  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
  7  9  2  0     0  0
 17 18  2  0     0  0
  2  5  1  0     0  0
 18 19  1  0     0  0
  7 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  6 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 11 25  2  0     0  0
  2 23  1  6     0  0
  5  6  1  0     0  0
 20 24  1  0     0  0
 25 12  1  0     0  0
  1  2  1  0     0  0
  4 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.17392519729917

><pIC50 value against TTDC00076>
6.91721462968355

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.4875   -0.4000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -0.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -1.1125    0.0000 C   0  0  0  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
    1.0792   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -2.0792    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
    0.8667   -1.3500    0.0000 C   0  0  1  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
    2.8917    0.1875    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
    2.2542    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
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    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
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    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
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    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
    0.4917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  9  7  1  1     0  0
  8 15  1  0     0  0
  9  4  1  0     0  0
  2 10  1  6     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 10  1  0     0  0
 15 23  1  0     0  0
 16 14  2  0     0  0
 17 24  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 31  2  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26 10  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  6  1  0     0  0
 34  6  1  0     0  0
 35  9  1  0     0  0
 27 24  2  0     0  0
  7  6  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00076>
8.95860731484177

$$$$

          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 TTDC00076>
8.82390874094432

$$$$

  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 TTDC00076>
7.0087739243075

$$$$

          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 TTDC00076>
8.22184874961636

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.3033  -10.4777    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0178  -10.8902    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3033   -9.6527    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5888  -10.8902    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8744  -10.4777    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7323  -10.4777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4468  -10.8902    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1613  -10.4777    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8698  -10.0561    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5785  -11.1894    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7445   -9.7657    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4468  -11.7153    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7288  -12.1239    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7285  -12.9482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4435  -13.3616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1604  -12.9446    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1572  -12.1217    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4449  -14.1850    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1456  -14.6205    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1147  -15.4444    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8147  -15.8798    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5431  -15.4908    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5674  -14.6618    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8668  -14.2301    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0178  -11.7153    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3033  -12.1278    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3033  -12.9528    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5888  -11.7153    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2445  -15.9254    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  1     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
  1  4  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.74957999769111

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

  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 TTDC00076>
9.65757731917779

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    9.0822   -5.7380    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0809   -6.5656    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7939   -6.9786    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5132   -6.5651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5101   -5.7341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7919   -5.3253    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3675   -5.3262    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6534   -5.7392    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9385   -5.3274    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9379   -4.5024    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2244   -5.7404    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5097   -5.3286    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2252   -6.5654    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7956   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -4.5012    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3597   -3.6757    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.4973    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -4.5056    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2280   -6.9769    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9421   -6.5638    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6545   -6.9805    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3681   -6.5682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3678   -5.7423    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6479   -5.3306    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9373   -5.7454    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0813   -5.3282    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7898   -4.9086    0.0000 F   0  0  0  0  0  0           0  0  0
   14.4985   -6.0399    0.0000 F   0  0  0  0  0  0           0  0  0
   13.6653   -4.6157    0.0000 F   0  0  0  0  0  0           0  0  0
  1  7  1  0     0  0
  7 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
 15 18  2  0     0  0
  8  9  1  0     0  0
  4 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  1     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 11 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 26 28  1  0     0  0
 12 14  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.85698519974591

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          05270816392D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   14.6257   -8.5206    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8007   -8.5161    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3865   -9.2243    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7928   -9.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6178   -9.9462    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0366   -9.2335    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9148   -7.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6292   -7.6955    0.0000 C   0  0  2  0  0  0           0  0  0
   13.9148   -6.4580    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2003   -7.6955    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4858   -7.2830    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3438   -7.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0583   -7.6955    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7727   -7.2830    0.0000 S   0  0  3  0  0  0           0  0  0
   17.4813   -6.8614    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1900   -7.9949    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3559   -6.5711    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0583   -8.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3399   -9.7536    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0550  -10.1669    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7718   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7687   -8.9270    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0564  -10.9905    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7571  -11.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7262  -12.2499    0.0000 C   0  0  0  0  0  0           0  0  0
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   18.1789  -11.4672    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4783  -11.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3438   -8.9331    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8560  -12.7307    0.0000 C   0  0  3  0  0  0           0  0  0
   19.5621  -13.1407    0.0000 F   0  0  0  0  0  0           0  0  0
   18.4315  -13.4381    0.0000 F   0  0  0  0  0  0           0  0  0
   19.2878  -12.0277    0.0000 F   0  0  0  0  0  0           0  0  0
   13.3766  -10.6511    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5505  -10.6439    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1332  -11.3548    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5407  -12.0731    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3700  -12.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7836  -11.3648    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1242  -12.7853    0.0000 Cl  0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 35 36  2  0     0  0
 18 30  2  0     0  0
 36 37  1  0     0  0
  2  3  1  0     0  0
 37 38  2  0     0  0
 30 19  1  0     0  0
 38 39  1  0     0  0
  7 10  1  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
  4 35  1  0     0  0
 19 20  2  0     0  0
 38 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92445303860747

><pIC50 value against TTDC00076>
6.59176003468815

$$$$

  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 TTDC00076>
8.18045606445813

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.45593195564972

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -2.3230   -7.1187    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4980   -7.1187    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2430   -6.3340    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9105   -5.8490    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5779   -6.3340    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4535   -6.5735    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0183   -5.8967    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4797   -5.2387    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2591   -5.5091    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8080   -7.7861    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3625   -6.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5340   -5.2721    0.0000 N   0  0  0  0  0  0           0  0  0
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   -4.3187   -5.0171    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4724   -8.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9574   -9.2072    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6474   -8.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2448   -9.2677    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4205   -9.2747    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0013   -8.5631    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4124   -7.8429    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2352   -7.8393    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8236   -8.5688    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2313   -9.2862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0562   -9.2919    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4591  -10.0117    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2833  -10.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7016   -9.3056    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -8.5835    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2866   -8.5873    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6983   -7.8802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2909   -7.1687    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4678   -7.1688    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0599   -7.8766    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6906  -10.7353    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  3  9  1  0     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
 20 21  1  0     0  0
  1 10  1  1     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  5  1  1  0     0  0
 20 23  1  0     0  0
  5 11  1  1     0  0
 23 24  1  0     0  0
  3  6  1  6     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
  1  2  1  0     0  0
 26 27  1  0     0  0
 11 13  2  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  2  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
 32 33  2  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 29  2  0     0  0
  6  7  1  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.71669877129645

><pIC50 value against TTDC00076>
5.90448195767685

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    3.7042   -2.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9042   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2750   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4167   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -3.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4875   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -1.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4500   -3.1292    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0667   -3.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -4.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -3.4542    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 11  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  3  1  0     0  0
 10  5  1  0     0  0
 11 19  1  0     0  0
 12 10  2  0     0  0
 13 20  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 27  2  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
  9 25  1  6     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 31  1  0     0  0
 31  9  1  0     0  0
 23 20  2  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.44369749923271

><pIC50 value against TTDC00076>
10.0362121726544

$$$$

  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 TTDC00076>
9.69897000433602

$$$$

  SciTegic04301217312D

 49 53  0  0  0  0            999 V2000
    8.8079    2.6250    0.0000 C   0  0
    9.2204    1.9105    0.0000 N   0  0
    8.0958    3.8583    0.0000 N   0  0
    8.0958    3.0333    0.0000 C   0  0
    9.5199    3.0333    0.0000 C   0  0
    9.5199    3.8583    0.0000 N   0  0
    8.8079    4.2750    0.0000 C   0  0
    8.8079    5.1000    0.0000 O   0  0
    7.3820    2.6198    0.0000 O   0  0
   10.2337    2.6198    0.0000 O   0  0
    8.8072    1.1978    0.0000 C   0  0
    9.2162    0.4855    0.0000 C   0  0
   10.0415    0.4812    0.0000 N   0  0
   10.4562    1.1955    0.0000 C   0  0
   10.0456    1.9141    0.0000 C   0  0
   10.4513   -0.2348    0.0000 C   0  0
   10.0361   -0.9477    0.0000 C   0  0
    8.2369    2.0220    0.0000 C   0  0
    7.4287    2.2178    0.0000 C   0  0
    6.8580    1.6154    0.0000 C   0  0
    7.0947    0.8184    0.0000 C   0  0
    7.9074    0.6272    0.0000 C   0  0
    8.4745    1.2310    0.0000 C   0  0
    6.5284    0.2185    0.0000 O   0  0
    6.7648   -0.5719    0.0000 C   0  0
    6.1947   -1.1684    0.0000 C   0  0
    6.4306   -1.9581    0.0000 C   0  0
    7.2340   -2.1493    0.0000 C   0  0
    7.8013   -1.5445    0.0000 C   0  0
    7.5626   -0.7570    0.0000 C   0  0
   10.4459   -1.6637    0.0000 O   0  0
   11.2709   -1.6669    0.0000 C   0  0
   11.6807   -2.3829    0.0000 C   0  0
   12.5057   -2.3860    0.0000 O   0  0
   12.9155   -3.1020    0.0000 C   0  0
   13.7405   -3.1051    0.0000 C   0  0
   14.1503   -3.8212    0.0000 O   0  0
   14.9753   -3.8243    0.0000 C   0  0
   15.3851   -4.5403    0.0000 C   0  0
   16.2101   -4.5434    0.0000 N   0  0
   16.6199   -5.2595    0.0000 C   0  0
   17.4449   -5.2626    0.0000 C   0  0
   16.2047   -5.9724    0.0000 O   0  0
   17.8536   -5.9804    0.0000 C   0  0
   18.6778   -5.9838    0.0000 C   0  0
   19.0938   -5.2704    0.0000 C   0  0
   18.6796   -4.5520    0.0000 C   0  0
   17.8567   -4.5520    0.0000 C   0  0
   19.9188   -5.2724    0.0000 F   0  0
  4  1  1  0
 21 24  1  0
  1  5  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
  2 15  1  0
 27 28  2  0
 11 12  1  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 30 25  1  0
 13 14  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  1  0
 32 33  1  0
 13 16  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
  1 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
 19 20  1  0
 41 42  1  0
  5 10  2  0
 41 43  2  0
 20 21  2  0
 42 44  2  0
  2 11  1  0
 44 45  1  0
 21 22  1  0
 45 46  2  0
  3  7  1  0
 46 47  1  0
 22 23  2  0
 47 48  2  0
 48 42  1  0
 23 18  1  0
 46 49  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

  SciTegic12011113542D

 30 33  0  0  0  0            999 V2000
    2.9147   -1.7060    0.0000 C   0  0
    2.1395   -1.9882    0.0000 N   0  0
    1.5075   -1.4579    0.0000 C   0  0
    1.6508   -0.6454    0.0000 C   0  0
    2.4260   -0.3633    0.0000 C   0  0
    3.0580   -0.8936    0.0000 N   0  0
    3.5467   -2.2363    0.0000 O   0  0
    0.7323   -1.7401    0.0000 O   0  0
    2.5693    0.4492    0.0000 O   0  0
    0.5783   -0.6454    0.0000 C   0  0
    0.1658   -1.3599    0.0000 C   0  0
   -0.6592   -1.3599    0.0000 C   0  0
   -1.0717   -0.6454    0.0000 C   0  0
   -0.6592    0.0691    0.0000 C   0  0
    0.1658    0.0691    0.0000 C   0  0
   -1.8967   -0.6454    0.0000 O   0  0
   -2.3092   -1.3599    0.0000 C   0  0
   -1.8967   -2.0744    0.0000 C   0  0
   -2.3092   -2.7888    0.0000 C   0  0
   -3.1342   -2.7888    0.0000 C   0  0
   -3.5467   -2.0744    0.0000 C   0  0
   -3.1342   -1.3599    0.0000 C   0  0
    1.4645    0.4108    0.0000 N   0  0
    0.6704    0.6342    0.0000 C   0  0
    0.3409    1.3995    0.0000 C   0  0
    0.7534    2.1140    0.0000 N   0  0
    1.5569    2.2622    0.0000 C   0  0
    2.1755    1.7164    0.0000 C   0  0
    2.1344    0.8924    0.0000 C   0  0
    0.2629    2.7888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 29  1  0
 26 30  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          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 TTDC00076>
9.39794000867204

$$$$

          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
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2750    0.0000 O   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
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    3.6917   -4.3667    0.0000 O   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
    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
  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 26  1  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 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 TTDC00076>
7.60205999132796

$$$$

          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 TTDC00076>
7.39794000867204

$$$$

  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 TTDC00076>
7.33724216831843

$$$$

          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 TTDC00076>
7.19382002601611

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    4.4792   -3.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0792   -3.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -2.9250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4750   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4750   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.7000    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  9  1  0     0  0
  5  7  1  0     0  0
  6 12  1  0     0  0
  7  4  2  0     0  0
  8  3  1  0     0  0
  3  9  1  6     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 21  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 11  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 24  2  0     0  0
 22  8  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 15  1  0     0  0
 27 17  1  0     0  0
 28 17  2  0     0  0
 29 25  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
 21 23  1  0     0  0
  5 15  1  0     0  0
 30 26  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00076>
6.16749108729376

$$$$

          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 TTDC00076>
6.86327943284359

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.16115090926274

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.13667713987954

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

          11280715162D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.6500    2.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6500    2.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8667    1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6125    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    3.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    2.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  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 14  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 19  1  0     0  0
 15 18  2  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 17  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  3  5  1  0     0  0
 11 15  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36351210364663

><pIC50 value against TTDC00076>
6.1536628878702

$$$$

  SciTegic12011113542D

 43 47  0  0  0  0            999 V2000
    5.8355   -5.1165    0.0000 C   0  0
    5.0603   -5.3987    0.0000 N   0  0
    4.4283   -4.8684    0.0000 C   0  0
    4.5716   -4.0559    0.0000 C   0  0
    5.3468   -3.7737    0.0000 C   0  0
    5.9788   -4.3040    0.0000 N   0  0
    6.4675   -5.6468    0.0000 O   0  0
    3.6531   -5.1505    0.0000 O   0  0
    5.4901   -2.9613    0.0000 O   0  0
    4.3853   -2.9997    0.0000 N   0  0
    3.5912   -2.7763    0.0000 C   0  0
    3.2617   -2.0110    0.0000 C   0  0
    3.6742   -1.2965    0.0000 N   0  0
    4.4777   -1.1483    0.0000 C   0  0
    5.0963   -1.6941    0.0000 C   0  0
    5.0552   -2.5181    0.0000 C   0  0
    3.1837   -0.6217    0.0000 C   0  0
    2.3628   -0.7038    0.0000 C   0  0
    1.8812   -0.0340    0.0000 C   0  0
    1.0603   -0.1161    0.0000 C   0  0
    0.7210   -0.8681    0.0000 C   0  0
    1.2026   -1.5379    0.0000 C   0  0
    2.0235   -1.4558    0.0000 C   0  0
    3.5230    0.1303    0.0000 O   0  0
    1.7389    1.3879    0.0000 S   0  0
    2.2205    0.7180    0.0000 N   0  0
    0.8633   -2.2899    0.0000 F   0  0
    3.4991   -4.0559    0.0000 C   0  0
    3.0866   -4.7704    0.0000 C   0  0
    2.2616   -4.7704    0.0000 C   0  0
    1.8491   -4.0559    0.0000 C   0  0
    2.2616   -3.3414    0.0000 C   0  0
    3.0866   -3.3414    0.0000 C   0  0
    1.0241   -4.0559    0.0000 O   0  0
    0.6116   -4.7704    0.0000 C   0  0
    1.0241   -5.4849    0.0000 C   0  0
    0.6116   -6.1993    0.0000 C   0  0
   -0.2134   -6.1993    0.0000 C   0  0
   -0.6259   -5.4849    0.0000 C   0  0
   -0.2134   -4.7704    0.0000 C   0  0
    2.0783    2.1399    0.0000 C   0  0
    1.1500    1.9792    0.0000 O   0  0
    1.0208    0.9833    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  1  0
 19 26  1  0
 22 27  1  0
 13 17  1  0
  4 10  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 40  2  0
 34 35  1  0
 31 34  1  0
  4 28  1  0
 25 41  1  0
  1  2  1  0
 25 42  2  0
  2  3  1  0
 25 43  2  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00076>
7.24412514432751

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
8.95860731484177

$$$$

  SciTegic02021212262D

 21 23  0  0  0  0            999 V2000
   -3.9889    2.6709    0.0000 C   0  0
   -3.9901    1.8435    0.0000 C   0  0
   -3.2753    1.4306    0.0000 C   0  0
   -2.5588    1.8440    0.0000 C   0  0
   -2.5617    2.6745    0.0000 C   0  0
   -3.2771    3.0836    0.0000 C   0  0
   -1.8488    3.0897    0.0000 O   0  0
   -1.1328    2.6799    0.0000 C   0  0
   -1.1330    1.8572    0.0000 C   0  0
   -0.4178    1.4475    0.0000 C   0  0
    0.2961    1.8628    0.0000 C   0  0
    0.2903    2.6920    0.0000 C   0  0
   -0.4255    3.0980    0.0000 C   0  0
    1.0126    1.4539    0.0000 S   0  0
    1.7250    1.8700    0.0000 C   0  0
    2.4416    1.4612    0.0000 C   0  0
    2.8567    0.7534    0.0000 S   0  0
    3.2655    1.4700    0.0000 C   0  0
    0.5958    0.7417    0.0000 O   0  0
    1.4208    0.7417    0.0000 O   0  0
   -4.7049    1.4316    0.0000 N   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
 11 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  7  8  1  0
  8  9  2  0
 14 19  2  0
  4  5  1  0
 14 20  2  0
  9 10  1  0
  2 21  1  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00076>
6.06048074738138

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.27572413039921

><pIC50 value against TTDC00076>
9.33724216831843

$$$$

          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 TTDC00076>
6.47495519296316

$$$$

          11280715072D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    4.4917   -1.3375    0.0000 S   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
   10.6917   -1.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2750   -1.8292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3250   -4.6417    0.0000 C   0  0  0  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
    4.9000   -0.6167    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
    0.2292   -4.0292    0.0000 C   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
   -1.1333   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -2.4167    0.0000 C   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
    1.0417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -3.2417    0.0000 C   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
   10.8500   -2.0042    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
   -0.0750   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -2.8125    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
    1.8917   -2.2000    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
    6.6292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.6292    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
    8.8417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  5  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 25  1  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 33  2  0     0  0
 20 34  1  0     0  0
 21  3  1  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24 37  2  0     0  0
 25 32  1  0     0  0
 26 16  1  0     0  0
 27  5  1  0     0  0
 28 30  1  0     0  0
 29  7  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  2  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 36  2  0     0  0
 36 26  1  0     0  0
 37 38  1  0     0  0
 38 26  2  0     0  0
 31 25  2  0     0  0
 10 19  1  0     0  0
 24 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.27572413039921

><pIC50 value against TTDC00076>
9.27572413039921

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00076>
6.65560772631489

$$$$

          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 TTDC00076>
7.42021640338319

$$$$

          11280715522D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   12.4536  -13.6577    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2128  -14.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7759  -15.0531    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5766  -14.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8168  -14.0895    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2541  -13.4846    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6203  -13.9024    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2054  -14.5121    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9984  -14.3211    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2232  -13.5336    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6639  -12.9482    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8670  -13.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0280  -13.3421    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.4080  -14.6295    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5972  -15.4340    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2197  -13.8214    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6032  -14.8212    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3677  -15.6044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9278  -16.1988    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5544  -15.7963    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0321  -14.2140    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2728  -13.4135    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8815  -11.9903    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6260  -11.6397    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1545  -11.5931    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5579  -12.1620    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9233  -12.9045    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5253  -13.6310    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7672  -11.9281    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5736  -11.1238    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1697  -10.5529    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9612  -10.7871    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7104  -12.8142    0.0000 N   0  0  3  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 10 13  1  0     0  0
  2 14  1  0     0  0
 14 15  2  0     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 17 21  1  0     0  0
 21 22  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 26 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 25 32  2  0     0  0
 23 33  1  0     0  0
 27 33  1  0     0  0
 22 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          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 TTDC00076>
5.0087739243075

$$$$

          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 TTDC00076>
7.45593195564972

$$$$

          11280714552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00076>
5.02227639471115

$$$$

          11280715462D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -1.1208    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    1.0958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8333   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333    2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2583   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
  2  5  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.59687947882418

><pIC50 value against TTDC00076>
6.07058107428571

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
5.74714696902011

><pIC50 value against TTDC00076>
6.07572071393812

$$$$

          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 TTDC00076>
6.61083391563547

$$$$

          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 TTDC00076>
9.50863830616573

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   -4.0064   -4.9960    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2919   -5.4085    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0064   -4.1710    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2919   -6.2335    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5775   -6.6460    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0064   -6.6460    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5775   -4.9960    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7210   -5.4085    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4354   -4.9960    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5775   -4.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8630   -5.4085    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1550   -5.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1571   -6.6346    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4499   -7.0424    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2583   -6.6331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2550   -5.8119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4528   -5.4077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2752   -6.1231    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4439   -4.6978    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8630   -3.7585    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1501   -4.1758    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4360   -3.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4356   -2.9381    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1551   -2.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8662   -2.9399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9737   -7.0441    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.62160209905186

><pIC50 value against TTDC00076>
6.55129368009492

$$$$

  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 TTDC00076>
10

$$$$

          11280714592D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
    5.4042   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7167   -2.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2917   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.8167    0.0000 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  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
  4 15  1  1     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 13  9  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00076>
6.24641694110709

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00076>
6.29073003902417

$$$$

          08180812482D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   13.7619   -9.9639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7606  -10.7916    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4736  -11.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1929  -10.7910    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1897   -9.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4716   -9.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4677   -8.7261    0.0000 N   0  0  3  0  0  0           0  0  0
   15.1802   -8.3103    0.0000 S   0  0  3  0  0  0           0  0  0
   13.7514   -8.3170    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0388   -8.7328    0.0000 C   0  0  1  0  0  0           0  0  0
   15.8901   -7.8923    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5975   -9.0220    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7641   -7.5980    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3225   -8.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6099   -8.7395    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3187   -7.4987    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8935   -8.3304    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0427   -9.5578    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4722  -12.0294    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1860  -12.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9012  -12.0318    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6130  -12.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3276  -12.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3295  -11.2130    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6107  -10.7995    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8990  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0440  -10.8008    0.0000 C   0  0  3  0  0  0           0  0  0
   18.7500  -10.3810    0.0000 F   0  0  0  0  0  0           0  0  0
   18.4609  -11.5126    0.0000 F   0  0  0  0  0  0           0  0  0
   17.6303  -10.0870    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 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
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 10 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.53506357087827

><pIC50 value against TTDC00076>
5.82710530224782

$$$$

          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 TTDC00076>
9

$$$$

  SciTegic02131210002D

 30 32  0  0  0  0            999 V2000
   -3.0000   -8.3333    0.0000 O   0  0
   -2.5833   -9.0500    0.0000 S   0  0
   -2.1710   -8.3308    0.0000 O   0  0
   -6.1444  -11.9458    0.0000 C   0  0
   -6.1432  -12.7732    0.0000 C   0  0
   -5.4253  -13.1860    0.0000 C   0  0
   -4.7088  -12.7727    0.0000 C   0  0
   -4.7117  -11.9422    0.0000 C   0  0
   -5.4271  -11.5330    0.0000 C   0  0
   -5.4295  -10.7080    0.0000 O   0  0
   -4.7163  -10.2934    0.0000 C   0  0
   -4.0027  -10.7062    0.0000 C   0  0
   -3.2900  -10.2922    0.0000 C   0  0
   -3.2920   -9.4663    0.0000 C   0  0
   -4.0127   -9.0562    0.0000 C   0  0
   -4.7225   -9.4725    0.0000 C   0  0
   -1.8631   -9.4602    0.0000 N   0  0
   -1.1511   -9.0435    0.0000 C   0  0  2  0  0  0
   -1.2157   -8.2257    0.0000 C   0  0
   -0.6141   -7.6584    0.0000 C   0  0
   -0.4639   -9.5052    0.0000 C   0  0
    0.2018   -7.7715    0.0000 C   0  0
    0.3237   -9.2552    0.0000 N   0  0
    0.6171   -8.4830    0.0000 C   0  0
   -0.5808  -10.3219    0.0000 O   0  0
    0.8906   -9.8545    0.0000 O   0  0
   -5.4255  -14.0110    0.0000 C   0  0
   -6.1433  -14.4234    0.0000 F   0  0
   -4.7111  -14.4237    0.0000 F   0  0
   -5.4333  -14.8333    0.0000 F   0  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
  2  1  2  0
  6 27  1  0
 13 14  2  0
 27 28  1  0
  7  8  1  0
 27 29  1  0
 14 15  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   22.6250  -13.3667    0.0000 S   0  0
   23.0319  -12.6490    0.0000 O   0  0
   22.2069  -12.6554    0.0000 O   0  0
   21.9162  -13.7833    0.0000 C   0  0
   21.2042  -14.2000    0.0000 C   0  0
   21.2042  -15.0250    0.0000 C   0  0
   21.9162  -15.4333    0.0000 O   0  0
   22.6282  -15.0250    0.0000 C   0  0
   22.6282  -14.2000    0.0000 C   0  0
   21.1958  -13.3708    0.0000 C   0  0
   23.3427  -13.7736    0.0000 C   0  0
   23.3453  -14.5969    0.0000 C   0  0
   24.0622  -15.0037    0.0000 C   0  0
   24.7744  -14.5856    0.0000 C   0  0
   24.7652  -13.7564    0.0000 C   0  0
   24.0478  -13.3533    0.0000 C   0  0
   21.1929  -12.5458    0.0000 O   0  0
   20.4828  -13.7859    0.0000 N   0  0
   19.7669  -13.3759    0.0000 O   0  0
   25.4926  -14.9915    0.0000 O   0  0
   26.2033  -14.5725    0.0000 C   0  0
   26.9215  -14.9785    0.0000 C   0  0
   27.6321  -14.5594    0.0000 C   0  0
   28.3504  -14.9654    0.0000 C   0  0
   29.0610  -14.5463    0.0000 N   0  0
   29.7792  -14.9523    0.0000 C   0  0
   29.7839  -15.7761    0.0000 C   0  0
   30.5013  -16.1819    0.0000 C   0  0
   31.2130  -15.7628    0.0000 C   0  0
   31.2027  -14.9336    0.0000 C   0  0
   30.4848  -14.5315    0.0000 C   0  0
   31.9317  -16.1678    0.0000 N   0  0
   28.3579  -15.7903    0.0000 O   0  0
   31.9404  -16.9928    0.0000 C   0  0
   32.6418  -15.7479    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
6.01772876696043

$$$$

          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
 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>
8.74472749489669

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          05270816392D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   12.2790    0.4813    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4540    0.4859    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0398   -0.2224    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4461   -0.9398    0.0000 C   0  0  3  0  0  0           0  0  0
   12.2711   -0.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6899   -0.2316    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5681    1.7188    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2825    1.3063    0.0000 C   0  0  2  0  0  0           0  0  0
   11.5681    2.5438    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8536    1.3063    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1390    1.7188    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9970    1.7188    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7115    1.3063    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4260    1.7188    0.0000 S   0  0  3  0  0  0           0  0  0
   15.1345    2.1404    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8433    1.0071    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0092    2.4308    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7115    0.4813    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9933   -0.7516    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7083   -1.1650    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4252   -0.7481    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4220    0.0748    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7096   -1.9885    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4103   -2.4240    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3795   -3.2479    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0794   -3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8079   -3.2942    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8322   -2.4653    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1316   -2.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9970    0.0688    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5092   -3.7289    0.0000 C   0  0  3  0  0  0           0  0  0
   17.2154   -4.1388    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0848   -4.4363    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9410   -3.0258    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0286   -1.6514    0.0000 O   0  0  0  0  0  0           0  0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
  4 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.24412514432751

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
7.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.03621217265444

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    7.7042   -4.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5042   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -3.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7125   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7125   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  9  3  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10 16  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
  3 15  1  6     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21  4  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 10 17  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00076>
5.42021640338319

$$$$

          11280714592D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
    5.1917   -2.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4792   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -4.8250    0.0000 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  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  4 17  1  1     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
  5  7  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.50584540598156

><pIC50 value against TTDC00076>
5.97881070093006

$$$$

  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
   -0.3735   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.8025   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    1.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 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 TTDC00076>
8.92081875395237

$$$$

  SciTegic12011113542D

 40 44  0  0  0  0            999 V2000
    2.9147   -2.3759    0.0000 C   0  0
    2.1395   -2.6580    0.0000 N   0  0
    1.5075   -2.1277    0.0000 C   0  0
    1.6508   -1.3153    0.0000 C   0  0
    2.4260   -1.0331    0.0000 C   0  0
    3.0580   -1.5634    0.0000 N   0  0
    3.5467   -2.9062    0.0000 O   0  0
    0.7323   -2.4099    0.0000 O   0  0
    2.5693   -0.2206    0.0000 O   0  0
    1.4645   -0.2591    0.0000 N   0  0
    0.6704   -0.0356    0.0000 C   0  0
    0.3409    0.7296    0.0000 C   0  0
    0.7534    1.4441    0.0000 N   0  0
    1.5569    1.5924    0.0000 C   0  0
    2.1755    1.0465    0.0000 C   0  0
    2.1344    0.2225    0.0000 C   0  0
    0.2629    2.1190    0.0000 C   0  0
   -0.5580    2.0368    0.0000 C   0  0
   -0.8973    1.2848    0.0000 C   0  0
   -1.7182    1.2027    0.0000 C   0  0
   -2.1998    1.8726    0.0000 C   0  0
   -1.8605    2.6245    0.0000 N   0  0
   -1.0396    2.7067    0.0000 C   0  0
    0.6022    2.8710    0.0000 O   0  0
   -2.0575    0.4507    0.0000 F   0  0
   -3.0207    1.7904    0.0000 Cl  0  0
   -0.7003    3.4587    0.0000 Cl  0  0
    0.5783   -1.3153    0.0000 C   0  0
    0.1658   -2.0297    0.0000 C   0  0
   -0.6592   -2.0297    0.0000 C   0  0
   -1.0717   -1.3153    0.0000 C   0  0
   -0.6592   -0.6008    0.0000 C   0  0
    0.1658   -0.6008    0.0000 C   0  0
   -1.8967   -1.3153    0.0000 O   0  0
   -2.3092   -2.0297    0.0000 C   0  0
   -1.8967   -2.7442    0.0000 C   0  0
   -2.3092   -3.4587    0.0000 C   0  0
   -3.1342   -3.4587    0.0000 C   0  0
   -3.5467   -2.7442    0.0000 C   0  0
   -3.1342   -2.0297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 20 25  1  0
 21 26  1  0
 23 27  1  0
 13 17  1  0
  4 10  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 28 33  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 35 40  2  0
 34 35  1  0
 31 34  1  0
  4 28  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00076>
7.09151498112135

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.13667713987954

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

  CDK    9/16/09,9:58

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.8831   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -2.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218   -4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -4.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -3.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -4.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -4.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -5.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -2.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
  5  2  2  0  0  0  0 
 23 21  1  1  0  0  0 
 23 24  1  0  0  0  0 
  3 11  1  0  0  0  0 
  1  6  2  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  1  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00076>
5.76447155309245

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    5.9667   -5.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.3667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -7.9917    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5667   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -5.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -6.0500    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5500   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -7.7500    0.0000 O   0  5  0  0  0  0           0  0  0
    1.5542   -8.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 15  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12  9  3  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
  5 15  1  6     0  0
 16  6  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 27  2  0     0  0
 20 13  1  0     0  0
 21 16  2  0     0  0
 22  3  1  0     0  0
 23  3  2  0     0  0
 24 14  2  0     0  0
 25 12  1  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 14  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 16  1  0     0  0
 32 21  1  0     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
 11 20  2  0     0  0
  8 21  1  0     0  0
 34 32  2  0     0  0
 19 26  1  0     0  0
M  CHG  2   3   1  22  -1
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.20760831050175

><pIC50 value against TTDC00076>
6.20760831050175

$$$$

  SciTegic12011113542D

 49 55  0  0  0  0            999 V2000
   -4.5082   -2.3545    0.0000 C   0  0
   -4.3649   -1.5420    0.0000 N   0  0
   -3.5897   -1.2599    0.0000 C   0  0
   -2.9577   -1.7902    0.0000 C   0  0
   -3.1009   -2.6026    0.0000 C   0  0
   -3.8762   -2.8848    0.0000 N   0  0
   -5.2834   -2.6367    0.0000 O   0  0
   -3.4464   -0.4474    0.0000 O   0  0
   -2.4690   -3.1329    0.0000 O   0  0
   -1.9462   -2.1606    0.0000 N   0  0
   -1.3629   -1.5773    0.0000 C   0  0
   -0.5318   -1.6783    0.0000 C   0  0
   -0.1193   -2.3927    0.0000 N   0  0
   -0.3927   -3.1627    0.0000 C   0  0
   -1.1747   -3.4255    0.0000 C   0  0
   -1.8677   -2.9779    0.0000 C   0  0
    0.7104   -2.3053    0.0000 C   0  0
    1.0497   -1.5533    0.0000 C   0  0
    1.4908   -0.5758    0.0000 C   0  0
    1.1920   -2.9752    0.0000 O   0  0
    1.8017   -1.8927    0.0000 C   0  0
    1.8839   -2.7136    0.0000 C   0  0
    2.6359   -3.0529    0.0000 C   0  0
    3.3057   -2.5713    0.0000 C   0  0
    3.2236   -1.7504    0.0000 C   0  0
    2.4716   -1.4111    0.0000 C   0  0
    0.6414   -0.8702    0.0000 C   0  0
    2.9780    0.2285    0.0000 S   0  0
    2.5655   -0.4859    0.0000 C   0  0
    3.1005   -1.1049    0.0000 N   0  0
    3.8599   -0.7826    0.0000 C   0  0
    3.7880    0.0393    0.0000 C   0  0
    4.4638    0.5125    0.0000 C   0  0
    5.2115    0.1638    0.0000 C   0  0
    5.2834   -0.6580    0.0000 C   0  0
    4.6076   -1.1312    0.0000 C   0  0
   -2.4214   -0.8613    0.0000 C   0  0
   -2.8339   -0.1469    0.0000 C   0  0
   -2.4214    0.5676    0.0000 C   0  0
   -1.5964    0.5676    0.0000 C   0  0
   -1.1839   -0.1469    0.0000 C   0  0
   -1.5964   -0.8613    0.0000 C   0  0
   -1.1839    1.2821    0.0000 O   0  0
   -1.5964    1.9965    0.0000 C   0  0
   -2.4214    1.9965    0.0000 C   0  0
   -2.8339    2.7110    0.0000 C   0  0
   -2.4214    3.4255    0.0000 C   0  0
   -1.5964    3.4255    0.0000 C   0  0
   -1.1839    2.7110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 18 21  1  0
 18 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 32 33  2  0
 19 29  1  0
 13 17  1  0
  4 10  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 44 49  2  0
 43 44  1  0
 40 43  1  0
  4 37  1  0
M  END

><pIC50 value against TTDC00104>
6.16685288808721

><pIC50 value against TTDC00076>
6.0096611452124

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   -4.4464  -16.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7319  -17.0320    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4464  -15.7945    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7319  -17.8570    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0175  -18.2695    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4464  -18.2695    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0175  -16.6195    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1610  -17.0320    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8754  -16.6195    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0175  -15.7945    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3030  -17.0320    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5950  -17.4400    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5971  -18.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8899  -18.6660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1817  -18.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1850  -17.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8928  -17.0313    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7152  -17.7467    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8839  -16.3214    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3030  -15.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5901  -15.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8761  -15.3876    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8756  -14.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5951  -14.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3062  -14.5636    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5337  -18.6677    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5355  -19.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2508  -19.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2527  -20.7286    0.0000 I   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

          11280715492D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.9615   -2.2715    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2408   -1.8700    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9741   -3.0964    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8194   -2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8182   -3.0982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5331   -3.5110    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2495   -3.0977    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2466   -2.2672    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5313   -1.8580    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1048   -1.8585    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1046   -1.0335    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3905   -2.2711    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6759   -1.8588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9646   -3.5091    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6797   -3.9204    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3907   -3.0961    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3949   -4.3318    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3943   -5.1553    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1086   -5.5665    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8234   -5.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8195   -4.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1046   -3.9160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6763   -3.5088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6708   -4.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3826   -4.7505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3771   -5.5755    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0888   -5.9927    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5391   -5.5633    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7 14  1  0     0  0
  7  8  1  0     0  0
 14 15  3  0     0  0
  4  5  2  0     0  0
 12 16  1  0     0  0
  8  9  2  0     0  0
 15 17  1  0     0  0
  9  4  1  0     0  0
 17 18  2  0     0  0
  1  3  2  0     0  0
 18 19  1  0     0  0
  4 10  1  0     0  0
 19 20  2  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 16 23  1  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  6  7  2  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13  1  1  0     0  0
 26 27  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00076>
5.82102305270683

$$$$

          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 TTDC00076>
8.30102999566398

$$$$

  SciTegic04301217312D

 65 70  0  0  0  0            999 V2000
    1.0091   -6.6495    0.0000 N   0  0
    1.4375   -7.3686    0.0000 C   0  0
    2.2712   -7.3586    0.0000 C   0  0
    2.6829   -8.0735    0.0000 O   0  0
    3.5124   -8.0718    0.0000 C   0  0
    3.9243   -8.7869    0.0000 C   0  0
    4.7537   -8.7852    0.0000 O   0  0
    5.1697   -9.5001    0.0000 C   0  0
    5.9991   -9.4984    0.0000 C   0  0
    6.4109  -10.2134    0.0000 O   0  0
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    8.4816  -10.9249    0.0000 O   0  0
    8.8941  -11.6397    0.0000 C   0  0
    9.7246  -11.6394    0.0000 C   0  0
   10.2831  -12.2559    0.0000 N   0  0
   11.0256  -11.9210    0.0000 N   0  0
   10.9461  -11.0990    0.0000 N   0  0
   10.1382  -10.9245    0.0000 C   0  0
   11.5721  -10.5556    0.0000 C   0  0
   11.4135   -9.7441    0.0000 C   0  0
   12.0353   -9.2088    0.0000 O   0  0
   11.8808   -8.4014    0.0000 C   0  0
   12.5069   -7.8662    0.0000 C   0  0
   12.3566   -7.0588    0.0000 O   0  0
   12.9786   -6.5277    0.0000 C   0  0
   12.8283   -5.7162    0.0000 C   0  0
   13.4543   -5.1851    0.0000 O   0  0
   13.3040   -4.3735    0.0000 C   0  0
   13.9301   -3.8424    0.0000 C   0  0
   13.7799   -3.0350    0.0000 O   0  0
   14.4059   -2.4997    0.0000 C   0  0
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   13.4749   -1.4173    0.0000 F   0  0
   -0.2298   -4.5026    0.0000 C   0  0
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   -2.1849   -5.4502    0.0000 C   0  0
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   -1.2017   -6.4640    0.0000 C   0  0
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   -2.5606   -6.8146    0.0000 O   0  0
   -2.3575   -7.6055    0.0000 C   0  0
   -2.9445   -8.1814    0.0000 C   0  0
   -2.7461   -8.9716    0.0000 C   0  0
   -1.9546   -9.2088    0.0000 C   0  0
   -1.3620   -8.6328    0.0000 C   0  0
   -1.5675   -7.8323    0.0000 C   0  0
   -0.2304   -5.9348    0.0000 C   0  0
    0.1829   -6.6475    0.0000 C   0  0
    1.4237   -5.9329    0.0000 C   0  0
    1.0129   -5.2181    0.0000 C   0  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  1  2  1  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  2  3  1  0
 37 38  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 15  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 41 42  1  0
 51 52  2  0
 45 46  2  0
 52 53  1  0
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 42 47  2  0
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 39 40  1  0
 55 56  1  0
 43 48  2  0
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 42 39  1  0
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 59 60  1  0
 60 61  2  0
 61 56  1  0
 39 43  1  0
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 43 44  1  0
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 44 45  1  0
 50 51  1  0
 40 62  1  0
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 26 27  1  0
 27 28  1  0
 40 65  1  0
 62 63  1  0
 63  1  1  0
  1 64  1  0
 64 65  1  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDC00076>
7.2518119729938

$$$$

  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
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    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 TTDC00076>
6.36653154442041

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
   -3.7176  -18.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0032  -19.3788    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7176  -18.1413    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4322  -19.3788    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1467  -18.9663    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2887  -18.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5742  -19.3788    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8598  -18.9663    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1513  -18.5445    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4425  -19.6780    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2765  -18.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5742  -20.2038    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2921  -20.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2926  -21.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5774  -21.8501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8607  -21.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8638  -20.6103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5761  -22.6736    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8754  -23.1091    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9062  -23.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2064  -24.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5222  -23.9793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5464  -23.1503    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1541  -22.7187    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0032  -20.2038    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7176  -20.6163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2234  -24.4138    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7263  -21.4413    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4451  -21.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0162  -21.8612    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 22 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

  SciTegic01311317052D

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

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00076>
6.51004152057517

$$$$

          05270816392D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    0.8302   -2.3746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0101   -2.3680    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2344   -3.0880    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7059   -0.3216    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1204   -0.3197    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2965    0.3955    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8341   -1.5530    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5437   -1.1461    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5437   -0.3197    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8341    0.0997    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2597   -1.5581    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2628    0.0945    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9778   -0.3229    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2651    0.9207    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9826    1.3297    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2639   -2.3830    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9773   -1.1431    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1249   -1.1401    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6019   -2.8741    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8608   -3.6574    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6859   -3.6532    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9366   -2.8673    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1717   -4.3138    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8396   -5.0672    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3255   -5.7294    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1437   -5.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4735   -4.8819    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9856   -4.2227    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3952   -1.6526    0.0000 C   0  0  0  0  0  0           0  0  0
  9 12  1  6     0  0
  6  5  1  0     0  0
 14 15  1  0     0  0
  4  6  1  0     0  0
 11 16  1  0     0  0
 11 17  2  0     0  0
  5 10  1  0     0  0
 16 19  1  0     0  0
 18  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 16  1  0     0  0
  1  2  1  0     0  0
  8 11  1  1     0  0
 23 24  2  0     0  0
  1  3  2  0     0  0
 24 25  1  0     0  0
  5 18  1  0     0  0
 25 26  2  0     0  0
  5  4  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 21 23  1  0     0  0
  7  1  1  0     0  0
 12 14  1  0     0  0
  2 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.31158017799729

><pIC50 value against TTDC00076>
5.51598503733244

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          05270816392D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   13.2699    0.4477    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2699   -0.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5616   -0.7835    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8490   -0.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8490    0.4477    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5616    0.8664    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9861    0.8602    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9886    1.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7047    2.0934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7071    2.9184    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4185    1.6809    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9843   -0.7887    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1328    0.8602    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4190    0.4435    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1348    2.0894    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4213   -0.3815    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1346   -0.7887    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7028    0.8560    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
  3  4  1  0     0  0
  9 11  1  0     0  0
  4  5  2  0     0  0
  2 12  2  0     0  0
  5  6  1  0     0  0
  5 13  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 11 15  1  0     0  0
  1  2  1  0     0  0
 14 16  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
  4 17  1  0     0  0
  1  6  2  0     0  0
 14 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00076>
5.51570016065321

$$$$

          11280715412D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.4750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -2.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4750   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7625   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 14  2  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
  2  5  1  0     0  0
 11 15  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.06148027482351

><pIC50 value against TTDC00076>
6.06398920428479

$$$$

  SciTegic08041117222D

 31 33  0  0  0  0            999 V2000
   -2.2083  -23.0750    0.0000 S   0  0
   -1.8014  -22.3573    0.0000 O   0  0
   -2.6264  -22.3638    0.0000 O   0  0
   -2.9171  -23.4917    0.0000 C   0  0
   -3.6292  -23.9083    0.0000 C   0  0
   -3.6292  -24.7333    0.0000 C   0  0
   -2.9171  -25.1417    0.0000 O   0  0
   -2.2051  -24.7333    0.0000 C   0  0
   -2.2051  -23.9083    0.0000 C   0  0
   -3.6375  -23.0792    0.0000 C   0  0
   -1.4907  -23.4819    0.0000 C   0  0
   -1.4880  -24.3053    0.0000 C   0  0
   -0.7712  -24.7121    0.0000 C   0  0
   -0.0590  -24.2939    0.0000 C   0  0
   -0.0681  -23.4647    0.0000 C   0  0
   -0.7855  -23.0616    0.0000 C   0  0
   -3.6404  -22.2542    0.0000 O   0  0
   -4.3505  -23.4942    0.0000 N   0  0
   -5.0664  -23.0842    0.0000 O   0  0
    0.6593  -24.6999    0.0000 O   0  0
    1.3699  -24.2808    0.0000 C   0  0
    2.0881  -24.6868    0.0000 C   0  0
    2.7988  -24.2678    0.0000 C   0  0
    3.5170  -24.6737    0.0000 C   0  0
    4.2277  -24.2547    0.0000 N   0  0
    3.5246  -25.4987    0.0000 O   0  0
    4.9438  -24.6651    0.0000 C   0  0
    5.6524  -24.2496    0.0000 C   0  0
    5.6491  -23.4243    0.0000 C   0  0
    4.9310  -23.0161    0.0000 C   0  0
    4.2162  -23.4333    0.0000 C   0  0
  7  8  1  0
 15 16  2  0
 16 11  1  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 24 26  2  0
 25 27  1  0
 12 13  1  0
  5  4  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
 25 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDC00076>
6.17392519729917

$$$$

          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 TTDC00076>
7.95860731484177

$$$$

          11280715312D 1   1.00000     0.00000     0

 30 32  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
   10.8042   -1.1875    0.0000 N   0  3  0  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
   10.0167   -1.4417    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
   11.4167   -1.7375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.2500   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -0.3792    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
    9.4042   -0.8917    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
    4.8750   -1.6042    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
    7.0542   -1.6500    0.0000 O   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
    8.4542   -1.9500    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
    5.6542   -1.3542    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
    8.6167   -1.1417    0.0000 C   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
    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
  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  1  1  0     0  0
  8  7  1  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 26  2  0     0  0
 17 27  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 21  1  0     0  0
 21 25  2  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
  3 28  1  1     0  0
 29 15  1  0     0  0
  5 30  1  1     0  0
  3  8  1  0     0  0
 21 24  1  0     0  0
  9 16  1  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
7.39794000867204

$$$$

          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
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    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
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -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
    6.8167   -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
    7.8500   -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 TTDC00076>
7.48148606012211

$$$$

          11280715172D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.5375   -2.3542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1375   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4375   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1458   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3083   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8125   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3250   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5500   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10 15  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 32  1  0     0  0
 14 10  1  0     0  0
 31 34  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.38721614328026

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

  CDK    9/16/09,9:54

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.2229  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940  -15.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795  -15.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085  -14.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375  -14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520  -16.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664  -15.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809  -15.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954  -15.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809  -16.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954  -17.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055  -17.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930  -18.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2229  -13.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0 
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 17 18  1  0  0  0  0 
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 18 19  2  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 32 35  1  0  0  0  0 
  7 10  1  0  0  0  0 
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 43 44  1  0  0  0  0 
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 10 11  1  0  0  0  0 
 45 46  1  0  0  0  0 
 12 22  1  0  0  0  0 
 46 47  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.74160219590449

><pIC50 value against TTDC00076>
5.59125139381576

$$$$

          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
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    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 TTDC00076>
7

$$$$

          05270816392D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   14.8687  -17.9258    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0437  -17.9213    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6294  -18.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0358  -19.3469    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8608  -19.3514    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2794  -18.6387    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1578  -16.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8722  -17.1008    0.0000 C   0  0  2  0  0  0           0  0  0
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  2  3  1  0     0  0
 30 19  1  0     0  0
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 19 20  2  0     0  0
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 22 18  1  0     0  0
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 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
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 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
  4 35  1  0     0  0
 13 18  1  0     0  0
 35 36  2  0     0  0
 18 30  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.06550154875643

><pIC50 value against TTDC00076>
8.31875876262441

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
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 19  5  1  0  0  0  0
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 20  6  1  0  0  0  0
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 21  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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 26  9  1  0  0  0  0
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M  END

><pIC50 value against TTDC00104>
5.20065945054642

><pIC50 value against TTDC00076>
5.34988683555643

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
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    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 TTDC00076>
7.0268721464003

$$$$

  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 TTDC00076>
6.16115090926275

$$$$

          11280715462D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    1.0125   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    3.0958    0.0000 N   0  3  0  0  0  0           0  0  0
    1.2250   -1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    3.5083    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6500    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125    3.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.2333    0.0000 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 14  1  0     0  0
  8  1  1  0     0  0
  9 21  2  0     0  0
 10 26  1  0     0  0
 11 28  1  0     0  0
 12 15  1  0     0  0
 13  1  1  0     0  0
 14 30  2  0     0  0
 15 11  1  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 20  7  2  0     0  0
 21 23  1  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 35  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 13  2  0     0  0
 34 13  1  0     0  0
 35 36  1  0     0  0
 36 38  1  0     0  0
 37 33  1  0     0  0
 38 34  2  0     0  0
 39 12  2  0     0  0
 40 15  2  0     0  0
 41 21  1  0     0  0
 42 43  2  0     0  0
 43 40  1  0     0  0
 37 36  2  0     0  0
 27 10  1  0     0  0
  6  4  1  0     0  0
 29 14  1  0     0  0
  9 12  1  0     0  0
 39 42  1  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00104>
6.93554201077308

><pIC50 value against TTDC00076>
6.86012091359876

$$$$

  SciTegic05061116452D

 27 29  0  0  0  0            999 V2000
    9.8148   -2.5748    0.0000 C   0  0
    9.8137   -3.4020    0.0000 C   0  0
   10.5280   -3.8148    0.0000 C   0  0
   11.2438   -3.4016    0.0000 C   0  0
   11.2412   -2.5715    0.0000 C   0  0
   10.5264   -2.1620    0.0000 C   0  0
   11.9543   -2.1565    0.0000 O   0  0
   12.6701   -2.5666    0.0000 C   0  0
   12.6685   -3.3891    0.0000 C   0  0
   13.3835   -3.7991    0.0000 C   0  0
   14.0975   -3.3841    0.0000 C   0  0
   14.0921   -2.5548    0.0000 C   0  0
   13.3765   -2.1486    0.0000 C   0  0
   14.8140   -3.7932    0.0000 S   0  0
   15.5265   -3.3774    0.0000 C   0  0
   16.2429   -3.7864    0.0000 C   0  0
   16.6590   -4.4963    0.0000 S   0  0
   17.0682   -3.7798    0.0000 C   0  0
   14.4014   -4.5077    0.0000 O   0  0
   15.2265   -4.5077    0.0000 O   0  0
    9.0989   -3.8139    0.0000 O   0  0
    8.3848   -3.4007    0.0000 S   0  0
    7.6699   -3.8126    0.0000 C   0  0
    7.9723   -2.6862    0.0000 O   0  0
    8.7973   -2.6862    0.0000 O   0  0
    6.9558   -3.3995    0.0000 C   0  0
    6.2410   -3.8114    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
7.46852108295774

><pIC50 value against TTDC00076>
6.2839966563652

$$$$

          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 TTDC00076>
7.53760200210104

$$$$

          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 TTDC00076>
7.53760200210104

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    3.5625   -3.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8417   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -3.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.4375    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
    1.2875   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.8667    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  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  3  8  1  1     0  0
  9 13  1  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
  9 14  2  0     0  0
 27 25  2  0     0  0
 26 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00076>
6.61978875828839

$$$$

          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 TTDC00076>
6.74714696902011

$$$$

          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 TTDC00076>
8.48148606012211

$$$$

          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 TTDC00076>
7.55284196865778

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 38  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
    1.9917   -0.3750    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
    0.5875    0.1500    0.0000 C   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
    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
    2.0167    1.2750    0.0000 N   0  0  3  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
    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
    6.9667    0.7583    0.0000 C   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
    0.7625   -0.6542    0.0000 N   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
    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
    0.4792    1.1208    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
    1.8042    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.8625    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
    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
    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  2  1  0     0  0
  6 15  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10 13  1  0     0  0
 11  3  1  0     0  0
  2 12  1  1     0  0
 13  9  2  0     0  0
 14  1  2  0     0  0
 15 16  2  0     0  0
 16  9  1  0     0  0
 17 22  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
  4 26  1  1     0  0
 27 19  1  0     0  0
 28 10  1  0     0  0
 29 12  1  0     0  0
 30 12  1  0     0  0
 31 13  1  0     0  0
 32 15  1  0     0  0
 33 34  1  0     0  0
 34 31  2  0     0  0
  4 35  1  6     0  0
  8  5  1  0     0  0
 23 24  2  0     0  0
  6 10  2  0     0  0
 28 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36351210364663

><pIC50 value against TTDC00076>
5.88639084892697

$$$$

  SciTegic01311317052D

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
6.34582345812204

$$$$

  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 TTDC00076>
7.27002571430044

$$$$

          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
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    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 TTDC00076>
8.14266750356873

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6167   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2167   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.9417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3958   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.7167   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -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  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
  3 11  1  6     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 21  2  0     0  0
 19  5  1  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 17  2  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 22 18  1  0     0  0
 31 30  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

  SciTegic10191216032D

 24 24  0  0  0  0            999 V2000
    7.0736   -8.4083    0.0000 C   0  0
    7.0724   -9.2357    0.0000 C   0  0
    7.7872   -9.6485    0.0000 C   0  0
    8.5037   -9.2352    0.0000 C   0  0
    8.5008   -8.4047    0.0000 C   0  0
    7.7854   -7.9955    0.0000 C   0  0
    9.2137   -7.9895    0.0000 O   0  0
    9.9297   -8.3993    0.0000 C   0  0
    6.3576   -9.6476    0.0000 S   0  0
    5.6375  -10.0542    0.0000 O   0  0
    6.7664  -10.3642    0.0000 N   0  0
    5.9506   -8.9300    0.0000 O   0  0
    7.5914  -10.3685    0.0000 O   0  0
    6.3502  -11.0765    0.0000 C   0  0
    5.5252  -11.0722    0.0000 C   0  0
    5.1090  -11.7845    0.0000 N   0  0
    5.1164  -10.3556    0.0000 O   0  0
    4.2840  -11.7802    0.0000 O   0  0
    6.7589  -11.7931    0.0000 C   0  0
    6.3427  -12.5054    0.0000 C   0  0
    8.0002  -11.0851    0.0000 C   0  0
    8.8251  -11.0894    0.0000 C   0  0
    7.5839  -11.7974    0.0000 C   0  0
    7.4708  -12.2042    0.0000 C   0  0
  9 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 14 11  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  1  0
  2  9  1  0
 14 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 13 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 21 23  1  0
  5  6  2  0
 19 24  1  0
M  END

><pIC50 value against TTDC00104>
6.18045606445813

><pIC50 value against TTDC00076>
6.43179827593301

$$$$

  SciTegic01311317052D

 27 29  0  0  0  0            999 V2000
    4.8824   -4.9666    0.0000 C   0  0
    5.5981   -4.5562    0.0000 S   0  0
    6.3084   -4.1375    0.0000 C   0  0
    6.0128   -5.2694    0.0000 O   0  0
    5.1838   -3.8428    0.0000 O   0  0
    7.0257   -4.5462    0.0000 C   0  0
    7.7355   -4.1281    0.0000 C   0  0
    7.7285   -3.3027    0.0000 C   0  0
    7.0056   -2.8972    0.0000 C   0  0
    6.2988   -3.3176    0.0000 C   0  0
    8.4386   -2.8828    0.0000 O   0  0
    9.1573   -3.2878    0.0000 C   0  0
    9.1642   -4.1135    0.0000 C   0  0
    9.8821   -4.5185    0.0000 C   0  0
   10.5932   -4.0985    0.0000 C   0  0
   10.5819   -3.2693    0.0000 C   0  0
    9.8635   -2.8681    0.0000 C   0  0
   11.3125   -4.5025    0.0000 O   0  0
   11.3222   -5.3275    0.0000 C   0  0
    4.2040   -4.4954    0.0000 C   0  0
    4.9425   -5.7835    0.0000 C   0  0
    4.3423   -6.3433    0.0000 C   0  0
    3.4106   -4.7403    0.0000 N   0  0
    3.5224   -6.2225    0.0000 C   0  0
    3.1103   -5.5095    0.0000 C   0  0
    4.3304   -3.6801    0.0000 O   0  0
    2.8488   -4.1361    0.0000 O   0  0
 12 13  2  0
  6  7  1  0
 13 14  1  0
  2  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 15 18  1  0
  2  5  2  0
 18 19  1  0
  9 10  2  0
 20  1  1  0
 10  3  1  0
  1 21  1  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 20 23  1  0
 22 24  1  0
  3  6  2  0
 23 25  1  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 20 26  2  0
 23 27  1  0
M  END

><pIC50 value against TTDC00104>
7.01818139282934

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

          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 TTDC00076>
6.09691001300806

$$$$

  SciTegic12111210002D

 34 35  0  0  1  0            999 V2000
    1.1417   -4.2500    0.0000 C   0  0
    9.1125   -3.9417    0.0000 C   0  0
    8.4917   -4.2917    0.0000 N   0  0
    1.7625   -3.8792    0.0000 N   0  0
    2.3667   -4.2500    0.0000 C   0  0
    7.8875   -3.9375    0.0000 C   0  0
    0.5375   -3.8792    0.0000 N   0  0
    9.7125   -4.3042    0.0000 N   0  0
    1.1417   -4.9500    0.0000 N   0  0
    9.1167   -3.2292    0.0000 N   0  0
    7.8917   -3.2167    0.0000 N   0  0
    2.3667   -4.9542    0.0000 N   0  0
    2.9917   -3.9000    0.0000 N   0  0
    7.2667   -4.2792    0.0000 N   0  0
   -0.0833   -4.2167    0.0000 C   0  0
   10.3500   -3.9417    0.0000 C   0  0
   -1.3208   -4.9375    0.0000 C   0  0
   11.5792   -3.2542    0.0000 C   0  0
   -1.9333   -5.2667    0.0000 Cl  0  0
   12.1792   -2.9000    0.0000 Cl  0  0
   -0.6958   -3.8750    0.0000 C   0  0
   -0.0833   -4.9375    0.0000 C   0  0
   10.3500   -3.2417    0.0000 C   0  0
   10.9417   -4.3125    0.0000 C   0  0
   -0.7083   -5.2917    0.0000 C   0  0
   -1.3125   -4.2167    0.0000 C   0  0
   10.9542   -2.8875    0.0000 C   0  0
   11.5667   -3.9542    0.0000 C   0  0
    3.6125   -4.2583    0.0000 C   0  0
    6.6542   -3.9167    0.0000 C   0  0
    6.0167   -4.2750    0.0000 C   0  0
    4.2167   -3.9000    0.0000 C   0  0
    4.8375   -4.2750    0.0000 C   0  0
    5.4125   -3.9167    0.0000 C   0  0
  2  3  1  0
  3  6  1  0
  4  1  1  0
  5  4  1  0
  6 14  1  0
  7  1  1  0
  8  2  1  0
  9  1  2  0
 10  2  2  0
 11  6  2  0
 12  5  2  0
 13  5  1  0
 14 30  1  0
 15  7  1  0
 16  8  1  0
 17 25  2  0
 18 28  2  0
 19 17  1  0
 20 18  1  0
 21 15  1  0
 22 15  2  0
 23 16  1  0
 24 16  2  0
 25 22  1  0
 26 21  2  0
 27 23  2  0
 28 24  1  0
 29 13  1  0
 30 31  1  0
 31 34  1  0
 32 29  1  0
 33 32  1  0
 34 33  1  0
 26 17  1  0
 27 18  1  0
M  END

><pIC50 value against TTDC00104>
5.11747546204512

><pIC50 value against TTDC00076>
5.11747546204512

$$$$

          11280715412D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    8.1667    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    0.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1667    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8792    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792    2.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9792   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1250   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0875   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4167   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 14  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  2  5  1  0     0  0
 17 14  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22914798835786

><pIC50 value against TTDC00076>
6.92811799269387

$$$$

          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 TTDC00076>
7.76955107862173

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    4.3417   -2.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5917   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0167   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5917   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -2.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 13  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
  8 13  1  6     0  0
 14  1  1  0     0  0
 15  9  1  0     0  0
 16 24  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 15  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27 15  1  0     0  0
 28 19  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 16 25  2  0     0  0
 10 19  1  0     0  0
  3  4  1  0     0  0
 32 28  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.49485002168009

$$$$

  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 TTDC00076>
5.95860731484178

$$$$

          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 TTDC00076>
7.14569395819892

$$$$

          11280714482D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.3417    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5375    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4500    0.3250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4250   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  4  5  1  6     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 10  1  0     0  0
 26 15  1  0     0  0
 27 25  2  0     0  0
 28 26  2  0     0  0
  4  6  1  0     0  0
 18 23  2  0     0  0
 10 15  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22914798835786

><pIC50 value against TTDC00076>
7.2518119729938

$$$$

          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 TTDC00076>
9.69897000433602

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9986  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974  -13.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122  -13.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4287  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -12.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104  -11.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080  -11.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4212  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875  -10.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042  -11.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348  -11.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475  -10.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8455   -9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -9.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150   -9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2840  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696  -12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551  -11.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698  -13.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407  -12.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569   -9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734   -9.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856   -9.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9825   -8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2612   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   -8.6257    0.0000 C   0  0  0  0  0  0  0  0  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 
  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 
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00076>
6.50863830616573

$$$$

          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 TTDC00076>
7.20760831050175

$$$$

          11280715222D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    3.0500   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5250   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6167    1.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4750    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2375   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9000   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -1.1542    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 15  1  0     0  0
  6 21  1  0     0  0
  7 10  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10 11  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16 19  1  0     0  0
 17  4  2  0     0  0
 18  4  1  0     0  0
 19 25  1  0     0  0
 20  5  1  0     0  0
 21 20  1  0     0  0
 11 22  1  1     0  0
 23  6  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
  7 28  1  1     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 24 19  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
5.31875876262441

$$$$

  SciTegic12011113542D

 49 54  0  0  0  0            999 V2000
    2.0992   -2.3707    0.0000 C   0  0
    1.6260   -1.6949    0.0000 N   0  0
    1.9747   -0.9472    0.0000 C   0  0
    2.7966   -0.8753    0.0000 C   0  0
    3.2698   -1.5511    0.0000 C   0  0
    2.9211   -2.2988    0.0000 N   0  0
    1.7506   -3.1184    0.0000 O   0  0
    1.5015   -0.2714    0.0000 O   0  0
    4.0916   -1.4792    0.0000 O   0  0
    3.7737   -0.4221    0.0000 N   0  0
    4.4071   -0.9444    0.0000 C   0  0
    5.2137   -0.7709    0.0000 C   0  0
    5.5809   -0.0373    0.0000 N   0  0
    5.2322    0.7156    0.0000 C   0  0
    4.4302    0.9092    0.0000 C   0  0
    3.7737    0.4029    0.0000 C   0  0
    6.4058   -0.0373    0.0000 C   0  0
    6.8161    0.6734    0.0000 O   0  0
    6.8205   -0.7556    0.0000 C   0  0
    7.6344   -0.7556    0.0000 C   0  0
    8.0441   -0.0459    0.0000 C   0  0
    8.1734   -1.6892    0.0000 C   0  0
    6.9359   -2.8323    0.0000 S   0  0
    7.5892   -2.9339    0.0000 O   0  0
    7.2769   -2.0298    0.0000 O   0  0
    6.2787   -1.6941    0.0000 N   0  0
    5.1907   -5.6967    0.0000 O   0  0
    5.6162   -4.9894    0.0000 C   0  0
    6.4406   -5.0042    0.0000 C   0  0
    6.8403   -5.7261    0.0000 O   0  0
    6.4151   -6.4332    0.0000 C   0  0
    5.6507   -6.4319    0.0000 C   0  0
    6.8673   -4.2967    0.0000 C   0  0
    6.4690   -3.5774    0.0000 C   0  0
    5.6413   -3.5625    0.0000 C   0  0
    5.2169   -4.2683    0.0000 C   0  0
    2.5190    0.1606    0.0000 C   0  0
    1.7221    0.3742    0.0000 C   0  0
    1.5086    1.1710    0.0000 C   0  0
    2.0919    1.7544    0.0000 C   0  0
    2.8888    1.5409    0.0000 C   0  0
    3.1023    0.7440    0.0000 C   0  0
    1.8784    2.5513    0.0000 O   0  0
    1.0815    2.7648    0.0000 C   0  0
    0.4982    2.1815    0.0000 C   0  0
   -0.2987    2.3950    0.0000 C   0  0
   -0.5123    3.1915    0.0000 C   0  0
    0.0711    3.7748    0.0000 C   0  0
    0.8680    3.5550    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 28 36  2  0
 29 33  2  0
 23 34  1  0
 19 26  1  0
 13 17  1  0
  4 10  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 44 49  2  0
 43 44  1  0
 40 43  1  0
  4 37  1  0
M  END

><pIC50 value against TTDC00104>
6.1511952989482

><pIC50 value against TTDC00076>
6.15614457737684

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  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>
6.76955107862173

><pIC50 value against TTDC00076>
7

$$$$

          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
    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
    2.7000   -5.1625    0.0000 C   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
    1.9875   -5.5750    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 22  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 30 18  1  0     0  0
 31 29  1  0     0  0
 32 26  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
 29 28  2  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

  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 TTDC00076>
7.46852108295774

$$$$

          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 TTDC00076>
8.26760624017703

$$$$

  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 TTDC00076>
6.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.8858  -20.4566    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8858  -21.2869    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1706  -21.6998    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4509  -21.2869    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4509  -20.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1706  -20.0391    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1718  -19.2133    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7354  -20.0444    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0206  -20.4581    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3119  -20.8695    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6065  -19.7436    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4292  -21.1756    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3168  -21.6899    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3911  -22.1014    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1027  -21.6933    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1020  -20.8696    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3936  -20.4620    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6020  -20.0454    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8174  -22.1070    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5330  -21.6950    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2436  -22.1101    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9587  -21.6987    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9601  -20.8721    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2404  -20.4585    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5282  -20.8723    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7345  -19.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6752  -20.4589    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
  8 26  1  0     0  0
 10 13  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.21467016498923

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

  SciTegic02131210002D

 33 36  0  0  0  0            999 V2000
   23.0437  -17.4098    0.0000 O   0  0
   23.4603  -18.1266    0.0000 S   0  0
   23.8728  -17.4073    0.0000 O   0  0
   21.5935  -19.1684    0.0000 C   0  0
   22.4185  -19.1684    0.0000 C   0  0
   22.6754  -18.3842    0.0000 C   0  0
   22.0060  -17.8973    0.0000 S   0  0
   21.3409  -18.3842    0.0000 C   0  0
   20.6194  -17.9831    0.0000 C   0  0
   20.6094  -17.1600    0.0000 C   0  0
   19.8893  -16.7588    0.0000 C   0  0
   19.1804  -17.1826    0.0000 C   0  0
   19.1961  -18.0118    0.0000 C   0  0
   19.9166  -18.4093    0.0000 C   0  0
   24.1729  -18.5391    0.0000 N   0  0
   24.8863  -18.1247    0.0000 C   0  0  2  0  0  0
   24.8208  -17.3029    0.0000 C   0  0
   25.4243  -16.7374    0.0000 C   0  0
   25.5685  -18.5850    0.0000 C   0  0
   26.2399  -16.8533    0.0000 C   0  0
   26.3570  -18.3375    0.0000 N   0  0
   26.6529  -17.5662    0.0000 C   0  0
   25.4495  -19.4015    0.0000 O   0  0
   26.9220  -18.9387    0.0000 O   0  0
   18.4589  -16.7823    0.0000 C   0  0
   24.1735  -19.3642    0.0000 C   0  0
   23.4593  -19.7772    0.0000 C   0  0
   23.4599  -20.6023    0.0000 N   0  0
   22.7424  -21.0103    0.0000 C   0  0
   22.7410  -21.8318    0.0000 C   0  0
   23.4539  -22.2476    0.0000 O   0  0
   24.1700  -21.8358    0.0000 C   0  0
   24.1731  -21.0081    0.0000 C   0  0
 16 15  1  6
  6  2  1  0
 16 17  1  0
  2  1  2  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  3  2  2  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
  4  5  1  0
 20 22  1  0
 21 22  1  0
 10 11  1  0
 19 23  2  0
 21 24  1  0
 11 12  2  0
 12 25  1  0
  5  6  2  0
 15 26  1  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
 28 29  1  0
 13 14  2  0
 14  9  1  0
  7  8  1  0
  2 15  1  0
  8  4  2  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>
8.15490195998574

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

  SciTegic02131210002D

 36 39  0  0  0  0            999 V2000
    4.9375  -19.4292    0.0000 O   0  0
    5.3542  -20.1458    0.0000 S   0  0
    5.7665  -19.4267    0.0000 O   0  0
    1.7986  -23.0416    0.0000 C   0  0
    1.7974  -23.8690    0.0000 C   0  0
    2.5122  -24.2819    0.0000 C   0  0
    3.2287  -23.8685    0.0000 C   0  0
    3.2258  -23.0380    0.0000 C   0  0
    2.5104  -22.6289    0.0000 C   0  0
    2.5080  -21.8039    0.0000 O   0  0
    3.2212  -21.3892    0.0000 C   0  0
    3.9348  -21.8020    0.0000 C   0  0
    4.6475  -21.3881    0.0000 C   0  0
    4.6455  -20.5622    0.0000 C   0  0
    3.9248  -20.1520    0.0000 C   0  0
    3.2150  -20.5683    0.0000 C   0  0
    6.0744  -20.5560    0.0000 N   0  0
    6.7864  -20.1393    0.0000 C   0  0  2  0  0  0
    6.7218  -19.3215    0.0000 C   0  0
    7.3234  -18.7542    0.0000 C   0  0
    7.4736  -20.6011    0.0000 C   0  0
    8.1393  -18.8673    0.0000 C   0  0
    8.2612  -20.3510    0.0000 N   0  0
    8.5546  -19.5789    0.0000 C   0  0
    7.3567  -21.4178    0.0000 O   0  0
    2.5120  -25.1069    0.0000 Cl  0  0
    8.8281  -20.9504    0.0000 O   0  0
    6.0793  -21.3810    0.0000 C   0  0
    5.3673  -21.7977    0.0000 C   0  0
    5.3722  -22.6227    0.0000 N   0  0
    4.6594  -23.0359    0.0000 C   0  0
    4.6622  -23.8573    0.0000 C   0  0
    5.3773  -24.2694    0.0000 N   0  0
    6.0912  -23.8539    0.0000 C   0  0
    6.0899  -23.0263    0.0000 C   0  0
    5.3791  -25.0944    0.0000 C   0  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
  6 26  1  0
  2  1  2  0
 23 27  1  0
 13 14  2  0
 17 28  1  0
  7  8  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
 30 31  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 17  1  0
 33 36  1  0
M  END

><pIC50 value against TTDC00104>
9.30980391997149

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

  SciTegic12011113542D

 42 46  0  0  0  0            999 V2000
    3.2262   -2.2175    0.0000 C   0  0
    2.4510   -2.4997    0.0000 N   0  0
    1.8190   -1.9694    0.0000 C   0  0
    1.9623   -1.1569    0.0000 C   0  0
    2.7375   -0.8748    0.0000 C   0  0
    3.3695   -1.4051    0.0000 N   0  0
    3.8582   -2.7478    0.0000 O   0  0
    1.0438   -2.2516    0.0000 O   0  0
    2.8808   -0.0623    0.0000 O   0  0
    1.7760   -0.1007    0.0000 N   0  0
    0.9819    0.1227    0.0000 C   0  0
    0.6524    0.8880    0.0000 C   0  0
    1.0649    1.6024    0.0000 N   0  0
    1.8684    1.7507    0.0000 C   0  0
    2.4870    1.2048    0.0000 C   0  0
    2.4459    0.3809    0.0000 C   0  0
    0.5744    2.2773    0.0000 C   0  0
   -0.2465    2.1952    0.0000 C   0  0
   -0.5858    1.4432    0.0000 C   0  0
   -1.4067    1.3610    0.0000 C   0  0
   -1.8883    2.0309    0.0000 C   0  0
   -1.5490    2.7829    0.0000 C   0  0
   -0.7281    2.8650    0.0000 C   0  0
    0.9137    3.0293    0.0000 O   0  0
   -2.7092    1.9487    0.0000 O   0  0
   -3.1824    2.6245    0.0000 C   0  0
   -2.8816    3.4414    0.0000 F   0  0
   -3.9832    2.4951    0.0000 F   0  0
   -3.6556    3.3003    0.0000 F   0  0
    0.8898   -1.1569    0.0000 C   0  0
    0.4773   -1.8714    0.0000 C   0  0
   -0.3477   -1.8714    0.0000 C   0  0
   -0.7602   -1.1569    0.0000 C   0  0
   -0.3477   -0.4425    0.0000 C   0  0
    0.4773   -0.4425    0.0000 C   0  0
   -1.5852   -1.1569    0.0000 O   0  0
   -1.9977   -1.8714    0.0000 C   0  0
   -1.5852   -2.5859    0.0000 C   0  0
   -1.9977   -3.3003    0.0000 C   0  0
   -2.8227   -3.3003    0.0000 C   0  0
   -3.2352   -2.5859    0.0000 C   0  0
   -2.8227   -1.8714    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 36 37  1  0
 33 36  1  0
  4 30  1  0
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00076>
7.15490195998574

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.0042   -1.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0042   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2875   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7792   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -1.7667    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.4292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.5292    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  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 23  1  0     0  0
 10 11  1  0     0  0
 11 18  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19 24  1  0     0  0
 20  8  1  0     0  0
 21  8  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 28  2  0     0  0
 25 19  1  0     0  0
 26 34  2  0     0  0
 27 10  1  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 31  2  0     0  0
 34 32  1  0     0  0
 24 29  1  0     0  0
 22  9  1  0     0  0
  6  5  1  0     0  0
 33 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
8.63827216398241

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.36653154442041

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  4  1  0     0  0
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 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
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 15  2  2  0     0  0
 16  6  2  0     0  0
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 20 11  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  3 12  1  0     0  0
 25 31  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          05140812122D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   11.3902   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3891   -3.1023    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1039   -3.5152    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8203   -3.1019    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8175   -2.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1021   -1.8622    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6743   -3.5143    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5355   -3.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5367   -4.3382    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2493   -3.0996    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2480   -2.2746    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9618   -1.8610    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6745   -2.2734    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3878   -1.8605    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3870   -1.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6669   -0.6234    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9565   -1.0387    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6627    0.2016    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  2  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00076>
5.15490195998574

$$$$

  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
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   -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
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    0.3586    0.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0589    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8018   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 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 TTDC00076>
10.301029995664

$$$$

          11280715352D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    5.4917   -3.2625    0.0000 S   0  0  3  0  0  0           0  0  0
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    2.1417   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5167   -2.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.6792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3458   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2083   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
  8 15  1  6     0  0
 16 24  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 16  1  0     0  0
 27  9  1  0     0  0
 28 15  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 30  1  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 33  1  0     0  0
 12 23  2  0     0  0
  3  4  1  0     0  0
 37 36  1  0     0  0
 16 25  2  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00076>
5.87942606879415

$$$$

          11280714572D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    4.2167   -3.1042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8500   -3.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6375   -3.5375    0.0000 S   0  0  0  0  0  0           0  0  0
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    2.2792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.4792   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  6  3  0     0  0
  9  2  2  0     0  0
 10  4  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  8  1  0     0  0
  4 16  1  1     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
  7 13  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.31875876262441

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00076>
8.20065945054642

$$$$

          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 TTDC00076>
8.69897000433602

$$$$

          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 TTDC00076>
8.67778070526608

$$$$

  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 TTDC00076>
5.18045606445813

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
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 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
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 16 14  2  0     0  0
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 19  6  1  0     0  0
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 22  3  1  0     0  0
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 25  2  1  0     0  0
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 29 24  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 38  1  0     0  0
 34 30  1  0     0  0
 35 14  1  0     0  0
 36 39  2  0     0  0
 37 16  1  0     0  0
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 39 28  1  0     0  0
 40 36  1  0     0  0
 41 31  2  0     0  0
 42 31  1  0     0  0
 43 33  1  0     0  0
 44 33  2  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 43  2  0     0  0
 49 44  1  0     0  0
 50 41  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 16 10  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 40 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  SciTegic12011113542D

 36 40  0  0  0  0            999 V2000
    2.9147   -2.8340    0.0000 C   0  0
    2.1395   -3.1162    0.0000 N   0  0
    1.5075   -2.5859    0.0000 C   0  0
    1.6508   -1.7734    0.0000 C   0  0
    2.4260   -1.4912    0.0000 C   0  0
    3.0580   -2.0215    0.0000 N   0  0
    3.5467   -3.3643    0.0000 O   0  0
    0.7323   -2.8680    0.0000 O   0  0
    2.5693   -0.6788    0.0000 O   0  0
    0.5783   -1.7734    0.0000 C   0  0
    0.1658   -2.4879    0.0000 C   0  0
   -0.6592   -2.4879    0.0000 C   0  0
   -1.0717   -1.7734    0.0000 C   0  0
   -0.6592   -1.0589    0.0000 C   0  0
    0.1658   -1.0589    0.0000 C   0  0
   -1.8967   -1.7734    0.0000 O   0  0
   -2.3092   -2.4879    0.0000 C   0  0
   -1.8967   -3.2023    0.0000 C   0  0
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   -3.1342   -2.4879    0.0000 C   0  0
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    2.1755    0.5884    0.0000 C   0  0
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    1.4231    2.4950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 26 30  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

  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
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    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
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    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 TTDC00076>
6.22841251911874

$$$$

          05270816392D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5654  -19.3100    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2799  -19.7226    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5654  -18.4850    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8509  -19.7226    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1364  -19.3100    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9943  -19.3100    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7088  -19.7226    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4234  -19.3100    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1318  -18.8883    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.0066  -18.5980    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1289  -23.0624    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.5065  -24.7576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5654  -20.9601    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8135  -20.6303    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6740  -21.9580    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4810  -21.7863    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
  1  4  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

  SciTegic04301217312D

 49 53  0  0  0  0            999 V2000
    7.6563   -3.9146    0.0000 N   0  0
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   10.1513   -5.3373    0.0000 C   0  0
   10.5659   -6.0493    0.0000 C   0  0
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   14.2856   -8.1831    0.0000 C   0  0
   15.1164   -8.1865    0.0000 O   0  0
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   16.3539   -8.8970    0.0000 C   0  0
   16.9140   -9.5140    0.0000 N   0  0
   17.6522   -9.1780    0.0000 N   0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 44 45  2  0
 45 40  1  0
 23 27  1  0
 23 33  1  0
 27 28  1  0
 33 34  2  0
 28 29  1  0
 34 35  1  0
 25 26  1  0
 35 36  2  0
 29 30  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 26 31  2  0
 36 39  1  0
 23 24  1  0
 39 40  1  0
 27 32  2  0
 40 41  2  0
 25 29  1  0
 41 42  1  0
 26 23  1  0
 42 43  2  0
 43 44  1  0
 24 46  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 24 49  1  0
 46 47  1  0
 47  1  1  0
  1 48  1  0
 48 49  1  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

          11280715352D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.8042   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4042   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -3.9042    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8292   -3.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7917   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -3.3875    0.0000 O   0  5  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17 20  2  0     0  0
 18 19  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
  4 21  1  6     0  0
 22  7  1  0     0  0
 23  7  2  0     0  0
 24 27  2  0     0  0
 25  6  1  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 24 26  1  0     0  0
  9 18  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00076>
6.56863623584101

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          11280715492D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.1801  -21.7881    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9008  -21.3866    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1675  -22.6130    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3223  -21.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3234  -22.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3914  -23.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1078  -22.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1050  -21.7838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3896  -21.3747    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0368  -21.3751    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0370  -20.5501    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7512  -21.7878    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4658  -21.3755    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8230  -23.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5381  -23.4371    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2532  -23.8485    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2516  -24.6732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9664  -25.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6828  -24.6727    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6800  -23.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9646  -23.4330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7510  -22.6128    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458  -23.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6816  -24.0774    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0761  -24.6295    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3639  -24.2243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5293  -23.4218    0.0000 C   0  0  0  0  0  0           0  0  0
  7 14  1  0     0  0
  7  8  1  0     0  0
 14 15  3  0     0  0
  4  5  2  0     0  0
 15 16  1  0     0  0
  8  9  2  0     0  0
 16 17  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
  1  3  2  0     0  0
 18 19  2  0     0  0
  4 10  1  0     0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10 11  2  0     0  0
 12 22  1  0     0  0
  1  2  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
  6  7  2  0     0  0
 12 13  1  0     0  0
 13  1  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95078197732982

><pIC50 value against TTDC00076>
5.46980030179692

$$$$

          11280715422D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -0.3333   -0.2917    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0583   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8458   -0.4792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.4333   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2333   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    0.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    2.1958    0.0000 C   0  0  0  0  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  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10 16  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
  3 14  1  6     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  6  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 10 15  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.98716277529483

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

  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 TTDC00076>
9.69897000433602

$$$$

          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 TTDC00076>
7.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.74472749489669

><pIC50 value against TTDC00076>
5.34678748622466

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
   12.1461   -8.4518    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3211   -8.4473    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9068   -9.1555    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3132   -9.8729    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1382   -9.8774    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5569   -9.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4352   -7.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1497   -7.6268    0.0000 C   0  0  2  0  0  0           0  0  0
   11.4352   -6.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7206   -7.6268    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0062   -7.2143    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8641   -7.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5786   -7.6268    0.0000 N   0  0  3  0  0  0           0  0  0
   14.2931   -7.2143    0.0000 S   0  0  3  0  0  0           0  0  0
   15.0016   -6.7926    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7103   -7.9261    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8764   -6.5024    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5786   -8.4518    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8603   -9.6848    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5754  -10.0981    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2922   -9.6812    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2890   -8.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5767  -10.9217    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2774  -11.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2466  -12.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9465  -12.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6750  -12.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6992  -11.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9987  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8641   -8.8643    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3763  -12.6619    0.0000 C   0  0  3  0  0  0           0  0  0
   17.0825  -13.0719    0.0000 F   0  0  0  0  0  0           0  0  0
   15.9518  -13.3694    0.0000 F   0  0  0  0  0  0           0  0  0
   16.8081  -11.9589    0.0000 F   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
 13 18  1  0     0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.03151705144606

><pIC50 value against TTDC00076>
8.53760200210104

$$$$

          11280714572D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.8667   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.9167   -6.2792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.1500   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -6.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -6.2917    0.0000 O   0  5  0  0  0  0           0  0  0
    6.9875   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -9.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.2292    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  3  1  0     0  0
  5 14  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  9  3  0     0  0
 13  4  1  0     0  0
  4 14  1  1     0  0
 15  5  1  0     0  0
 16 24  2  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 15  2  0     0  0
 20  2  1  0     0  0
 21  2  2  0     0  0
 22 13  2  0     0  0
 23  8  2  0     0  0
 24 23  1  0     0  0
 25 12  1  0     0  0
 26 13  1  0     0  0
 27 30  2  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 15  1  0     0  0
 34 19  1  0     0  0
 35 32  1  0     0  0
 36 33  2  0     0  0
 37 36  1  0     0  0
 16  6  1  0     0  0
 10 19  1  0     0  0
 37 34  2  0     0  0
 31 27  1  0     0  0
M  CHG  2   2   1  20  -1
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00076>
5.72124639904717

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 28  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
    3.1625   -0.0917    0.0000 C   0  0  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
    3.1542   -0.9250    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
    3.8792    0.3250    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
    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
    3.8792    1.1500    0.0000 Cl  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
    3.8667   -2.1667    0.0000 Cl  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  1  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 12  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 17  1  0     0  0
 26 20  1  0     0  0
 23 19  2  0     0  0
  5  7  1  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.06905096883248

><pIC50 value against TTDC00076>
5.72538038090876

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
    6.3821   -6.8045    0.0000 C   0  0
    5.6659   -7.2159    0.0000 C   0  0
    5.6642   -8.0373    0.0000 C   0  0
    6.3769   -8.4535    0.0000 O   0  0
    7.0931   -8.0421    0.0000 C   0  0
    7.0965   -7.2144    0.0000 C   0  0
    7.0965   -6.3918    0.0000 S   0  0
    7.5088   -5.6772    0.0000 O   0  0
    6.6838   -5.6774    0.0000 O   0  0
    7.8111   -6.8041    0.0000 C   0  0
    7.8099   -7.6315    0.0000 C   0  0
    8.5247   -8.0444    0.0000 C   0  0
    9.2412   -7.6310    0.0000 C   0  0
    9.2383   -6.8005    0.0000 C   0  0
    8.5229   -6.3914    0.0000 C   0  0
    9.9563   -8.0424    0.0000 O   0  0
    5.6676   -6.3921    0.0000 C   0  0
    5.6674   -5.5671    0.0000 O   0  0
    4.9532   -6.8048    0.0000 N   0  0
    4.2386   -6.3925    0.0000 O   0  0
   10.6701   -7.6288    0.0000 C   0  0
   11.3819   -8.0406    0.0000 C   0  0
   12.0952   -7.6277    0.0000 C   0  0
   12.0944   -6.8018    0.0000 C   0  0
   11.3742   -6.3906    0.0000 C   0  0
   10.6638   -6.8059    0.0000 C   0  0
   12.8101   -8.0394    0.0000 C   0  0
   12.8110   -8.8644    0.0000 F   0  0
   13.5241   -7.6261    0.0000 F   0  0
   13.5208   -8.4500    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 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
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00076>
7.37161106994969

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    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  8  1  0     0  0
  8  5  1  0     0  0
  4  9  1  1     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  3  2  0     0  0
  5 15  1  1     0  0
 16  7  2  0     0  0
 17 19  1  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 11  1  0     0  0
 26 17  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 25  2  0     0  0
 32 26  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11 17  2  0     0  0
 31 32  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00076>
8.27572413039921

$$$$

  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 TTDC00076>
5.61978875828839

$$$$

          11280714582D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    3.0917   -2.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3750   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.7125    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 12  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
  3 10  1  1     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 21  2  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 12 17  2  0     0  0
 29 25  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
6.46852108295774

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    8.2849   -9.4913    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2849  -10.3217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9999  -10.7345    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7196  -10.3217    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7196   -9.4913    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9999   -9.0739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9988   -8.2482    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4352   -9.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1498   -9.4927    0.0000 S   0  0  3  0  0  0           0  0  0
   11.8584   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5640   -8.7784    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7412  -10.2104    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8537  -10.7246    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5614  -11.1359    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2729  -10.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2724   -9.9044    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5640   -9.4967    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5688   -9.0802    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9876  -11.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7032  -10.7296    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4138  -11.1448    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1289  -10.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1302   -9.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4106   -9.4932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6985   -9.9069    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8453   -9.4937    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.4361   -8.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4342  -10.7355    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
  8 27  1  0     0  0
  4 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1791420105603

><pIC50 value against TTDC00076>
6.79997073344623

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   -1.8807  -24.2397    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8819  -25.0672    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1690  -25.4801    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4497  -25.0668    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4528  -24.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1710  -23.8269    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1703  -26.3051    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4566  -26.7188    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4623  -27.5410    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2506  -27.9545    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667  -27.5432    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9654  -26.7140    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2519  -26.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1748  -23.0020    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4623  -22.5862    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8911  -22.5928    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6036  -23.0087    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2475  -22.1682    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0451  -23.2979    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8785  -21.8739    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3200  -22.5995    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0325  -23.0153    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3239  -21.7746    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7488  -22.6062    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5998  -23.8336    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6810  -27.9560    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 17 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 17 25  1  6     0  0
  6  1  1  0     0  0
 11 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52724355068279

><pIC50 value against TTDC00076>
7.26760624017703

$$$$

          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 TTDC00076>
7.67778070526608

$$$$

  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 TTDC00076>
6.76955107862173

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.89962945488244

><pIC50 value against TTDC00076>
6.27164621797877

$$$$

          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 TTDC00076>
8.44369749923271

$$$$

  SciTegic11081110012D

 30 32  0  0  0  0            999 V2000
   22.3002  -20.2048    0.0000 S   0  0
   22.2947  -21.0298    0.0000 O   0  0
   23.0126  -20.6240    0.0000 O   0  0
   23.5404  -19.4978    0.0000 C   0  0
   23.1231  -20.2099    0.0000 C   0  0
   23.5254  -20.9256    0.0000 C   0  0
   24.3508  -20.9353    0.0000 O   0  0
   24.7722  -20.2231    0.0000 C   0  0
   24.3641  -19.5011    0.0000 C   0  0
   20.2417  -19.4788    0.0000 C   0  0
   19.8270  -20.1919    0.0000 C   0  0
   20.2315  -20.9057    0.0000 C   0  0
   21.0564  -20.9125    0.0000 C   0  0
   21.4751  -20.1994    0.0000 N   0  0
   21.0649  -19.4794    0.0000 C   0  0
   22.7153  -19.4924    0.0000 C   0  0
   23.9596  -18.7854    0.0000 N   0  0
   24.7847  -18.7908    0.0000 O   0  0
   23.5497  -18.0717    0.0000 C   0  0
   23.9690  -17.3593    0.0000 O   0  0
   19.0019  -20.1874    0.0000 C   0  0
   18.5913  -19.4700    0.0000 C   0  0
   17.7662  -19.4654    0.0000 C   0  0
   17.3594  -18.7507    0.0000 C   0  0
   16.5431  -18.7457    0.0000 C   0  0
   16.1167  -19.4591    0.0000 C   0  0
   16.5308  -20.1788    0.0000 N   0  0
   17.3538  -20.1802    0.0000 C   0  0
   17.7743  -18.0422    0.0000 C   0  0
   15.2957  -19.4522    0.0000 C   0  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 24 29  1  0
 14 15  1  0
 26 30  1  0
M  END

><pIC50 value against TTDC00104>
5.11918640771921

><pIC50 value against TTDC00076>
5.05060999335509

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
5.83120797968582

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          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 TTDC00076>
8.52287874528034

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
    6.9446  -13.9295    0.0000 C   0  0
    6.2284  -14.3409    0.0000 C   0  0
    6.2267  -15.1623    0.0000 C   0  0
    6.9394  -15.5785    0.0000 N   0  0
    7.6556  -15.1671    0.0000 C   0  0
    7.6590  -14.3394    0.0000 C   0  0
    7.6590  -13.5168    0.0000 S   0  0
    8.0713  -12.8022    0.0000 O   0  0
    7.2463  -12.8024    0.0000 O   0  0
    8.3736  -13.9291    0.0000 C   0  0
    8.3724  -14.7565    0.0000 C   0  0
    9.0872  -15.1694    0.0000 C   0  0
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    9.8008  -13.9255    0.0000 C   0  0
    9.0854  -13.5164    0.0000 C   0  0
   10.5188  -15.1674    0.0000 O   0  0
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    6.2299  -12.6921    0.0000 O   0  0
    5.5157  -13.9298    0.0000 N   0  0
    4.8011  -13.5175    0.0000 O   0  0
   11.2326  -14.7538    0.0000 C   0  0
   11.9444  -15.1656    0.0000 C   0  0
   11.9367  -13.5156    0.0000 C   0  0
   11.2263  -13.9309    0.0000 C   0  0
   12.6539  -13.9249    0.0000 C   0  0
   12.6606  -14.7487    0.0000 C   0  0
   13.3657  -13.5077    0.0000 C   0  0
   14.0828  -13.9155    0.0000 F   0  0
   13.3603  -12.6827    0.0000 F   0  0
   14.0750  -13.0875    0.0000 F   0  0
    6.9365  -16.4035    0.0000 C   0  0
    7.6495  -16.8185    0.0000 C   0  0
    6.2205  -16.8135    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
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 16 21  1  0
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 13 14  1  0
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 27 28  1  0
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 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

  SciTegic12011113542D

 37 41  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -0.9723    1.6173    0.0000 C   0  0
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   -1.8623    2.6147    0.0000 C   0  0
   -1.1070    2.9465    0.0000 C   0  0
   -0.5598    2.3317    0.0000 N   0  0
   -0.6423    0.8629    0.0000 O   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
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 11 12  1  0
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 15 16  1  0
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  4 10  1  0
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 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 31 32  1  0
 28 31  1  0
  4 25  1  0
M  END

><pIC50 value against TTDC00104>
6.57839607313017

><pIC50 value against TTDC00076>
6.71896663275227

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   12.3702   -9.8818    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0847  -10.2944    0.0000 C   0  0  1  0  0  0           0  0  0
   12.3702   -9.0568    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0847  -11.1194    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7991  -11.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3702  -11.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7991   -9.8818    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6556  -10.2944    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9412   -9.8818    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7991   -9.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5136  -10.2944    0.0000 S   0  0  3  0  0  0           0  0  0
   15.2216  -10.7024    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2195  -11.5204    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9267  -11.9283    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6349  -11.5191    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6316  -10.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9238  -10.2937    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1014  -11.0090    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9327   -9.5837    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5136   -8.6443    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2265   -9.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406   -8.6499    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9410   -7.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2215   -7.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5104   -7.8259    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3504  -11.9301    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3521  -12.7551    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0675  -13.1660    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0693  -13.9910    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
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 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
7.30102999566398

$$$$

          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 TTDC00076>
8.82390874094432

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   -3.4882    1.5316    0.0000 C   0  0
   -3.0762    0.8180    0.0000 N   0  0
   -4.1995    2.7636    0.0000 N   0  0
   -4.1995    1.9396    0.0000 C   0  0
   -2.7770    1.9396    0.0000 C   0  0
   -2.7770    2.7636    0.0000 N   0  0
   -3.4882    3.1798    0.0000 C   0  0
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   -4.9126    1.5264    0.0000 O   0  0
   -2.0640    1.5264    0.0000 O   0  0
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   -3.0804   -0.6055    0.0000 C   0  0
   -2.2560   -0.6097    0.0000 N   0  0
   -1.8418    0.1038    0.0000 C   0  0
   -2.2519    0.8215    0.0000 C   0  0
   -1.8467   -1.3250    0.0000 C   0  0
   -2.2614   -2.0371    0.0000 C   0  0
   -1.8520   -2.7523    0.0000 F   0  0
   -4.0586    0.9293    0.0000 C   0  0
   -4.8659    1.1249    0.0000 C   0  0
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   -5.1995   -0.2729    0.0000 C   0  0
   -4.3877   -0.4640    0.0000 C   0  0
   -3.8213    0.1391    0.0000 C   0  0
   -5.7652   -0.8721    0.0000 O   0  0
   -5.5291   -1.6618    0.0000 C   0  0
   -6.1046   -2.2575    0.0000 C   0  0
   -5.8629   -3.0464    0.0000 C   0  0
   -5.0604   -3.2374    0.0000 C   0  0
   -4.4937   -2.6332    0.0000 C   0  0
   -4.7322   -1.8467    0.0000 C   0  0
 14 15  1  0
  3  4  1  0
 13 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  4  9  2  0
  1 19  1  0
  1  2  1  0
 19 20  2  0
  5 10  2  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
  3  7  1  0
 22 23  1  0
  4  1  1  0
 23 24  2  0
 24 19  1  0
  1  5  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
  6  7  1  0
 26 27  2  0
  2 15  1  0
 27 28  1  0
 11 12  1  0
 28 29  2  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
M  ISO  1  18  18
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    4.7917   -2.6917    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.0167   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.9292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6792    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 28  1  0     0  0
 26 22  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 16  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 29  2  0     0  0
 38 30  2  0     0  0
 39 30  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDC00076>
7.25963731050576

$$$$

          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 TTDC00076>
8.95860731484177

$$$$

  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 TTDC00076>
7.74472749489669

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          11280715522D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -1.4770  -23.6092    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0903  -24.1658    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9112  -24.9676    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1227  -25.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5114  -24.6631    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6947  -23.8590    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8706  -23.9130    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4809  -24.4691    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2612  -24.2163    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8715  -24.7724    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4404  -23.4122    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3017  -25.2733    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5150  -25.5260    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8704  -26.9726    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6984  -26.9259    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4291  -27.6681    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6320  -27.4525    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875  -26.6331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8895  -26.1781    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0551  -28.0395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2654  -28.8276    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0709  -29.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6477  -28.4592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3358  -26.3346    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2855  -24.9122    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0799  -25.1546    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8749  -25.3982    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0642  -26.1995    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8496  -26.4391    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4552  -25.8789    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2649  -25.0761    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4779  -24.8342    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2507  -26.1163    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4421  -26.9210    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8519  -25.5481    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
  9 10  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00076>
8.29242982390206

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.5039  -20.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039  -21.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182  -21.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372  -21.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372  -20.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182  -19.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520  -19.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659  -20.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528  -19.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388  -18.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510  -21.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659  -21.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -22.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332  -22.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302  -23.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421  -24.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637  -22.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402  -24.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221  -25.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175  -26.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302  -26.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492  -26.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502  -25.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884  -19.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751  -20.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597  -19.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770  -21.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633  -21.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633  -22.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768  -22.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921  -22.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937  -21.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 25  1  6  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00076>
6.16557929631847

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.6602  -16.2056    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6613  -17.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9465  -17.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2300  -17.0325    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2328  -16.2020    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9483  -15.7928    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3748  -15.7932    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9508  -14.9678    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5198  -15.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8038  -16.1966    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0918  -16.6057    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3933  -15.4808    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2108  -16.9142    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9997  -17.4216    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1961  -17.5907    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2130  -16.8786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3378  -16.2697    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1410  -18.3437    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3425  -19.0122    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1620  -18.9259    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6454  -19.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083  -20.3475    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4830  -20.4300    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0033  -19.7613    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7910  -21.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6118  -20.9333    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
  1  2  2  0     0  0
  1  7  1  0     0  0
  3  4  2  0     0  0
  6  8  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
 15 18  1  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 10 12  2  0     0  0
 22 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.14266750356873

><pIC50 value against TTDC00076>
7.85698519974591

$$$$

          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 TTDC00076>
8.09691001300806

$$$$

  SciTegic05061116452D

 18 19  0  0  0  0            999 V2000
   11.3666   -6.3956    0.0000 O   0  0
   12.0825   -6.8057    0.0000 C   0  0
   12.0808   -7.6282    0.0000 C   0  0
   12.7959   -8.0382    0.0000 C   0  0
   13.5100   -7.6232    0.0000 C   0  0
   13.5045   -6.7940    0.0000 C   0  0
   12.7889   -6.3877    0.0000 C   0  0
   14.2263   -8.0323    0.0000 S   0  0
   14.9388   -7.6165    0.0000 C   0  0
   15.6553   -8.0256    0.0000 C   0  0
   16.0713   -8.7354    0.0000 S   0  0
   16.4805   -8.0190    0.0000 C   0  0
   13.8138   -8.7468    0.0000 O   0  0
   14.6388   -8.7468    0.0000 O   0  0
   10.6536   -6.8106    0.0000 S   0  0
    9.9377   -6.4005    0.0000 C   0  0
   10.2346   -7.5223    0.0000 O   0  0
   11.0596   -7.5223    0.0000 O   0  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 10 12  1  0
  8 13  2  0
  8 14  2  0
  1 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  2  0
 15 17  2  0
  3  4  1  0
 15 18  2  0
M  END

><pIC50 value against TTDC00104>
6.4089353929735

><pIC50 value against TTDC00076>
5.4089353929735

$$$$

          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 TTDC00076>
9.09691001300806

$$$$

          11280715282D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    5.7292   -3.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4417   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000   -1.7375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1333    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  8  6  1  6     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  2  2  0     0  0
  5 10  1  1     0  0
 11 22  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14 25  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21  3  1  0     0  0
 22 23  1  0     0  0
 23 14  2  0     0  0
 24  6  2  0     0  0
 25 29  1  0     0  0
 26 10  2  0     0  0
 27 10  1  0     0  0
 28 15  1  0     0  0
 29 30  1  0     0  0
 30 34  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 13  1  0     0  0
 37 16  2  0     0  0
 38 19  2  0     0  0
 39 22  1  0     0  0
 40 41  2  0     0  0
 41 38  1  0     0  0
 13 12  1  0     0  0
  8  5  1  0     0  0
 30 35  2  0     0  0
 16 11  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.99913227846877

><pIC50 value against TTDC00076>
6.43651891460559

$$$$

          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 TTDC00076>
7.74472749489669

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   -1.9304   -9.1253    0.0000 C   0  0
   -2.6466   -9.5367    0.0000 C   0  0
   -2.6483  -10.3581    0.0000 C   0  0
   -1.9356  -10.7743    0.0000 N   0  0
   -1.2194  -10.3629    0.0000 C   0  0
   -1.2160   -9.5353    0.0000 C   0  0
   -1.2160   -8.7126    0.0000 S   0  0
   -0.8037   -7.9981    0.0000 O   0  0
   -1.6287   -7.9983    0.0000 O   0  0
   -0.5014   -9.1250    0.0000 C   0  0
   -0.5026   -9.9523    0.0000 C   0  0
    0.2122  -10.3652    0.0000 C   0  0
    0.9287   -9.9519    0.0000 C   0  0
    0.9258   -9.1213    0.0000 C   0  0
    0.2104   -8.7122    0.0000 C   0  0
    1.6438  -10.3632    0.0000 O   0  0
   -2.6449   -8.7130    0.0000 C   0  0
   -2.6451   -7.8880    0.0000 O   0  0
   -3.3593   -9.1256    0.0000 N   0  0
   -4.0739   -8.7133    0.0000 O   0  0
    2.3576   -9.9496    0.0000 C   0  0
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    3.0617   -8.7114    0.0000 C   0  0
    2.3513   -9.1267    0.0000 C   0  0
    3.7789   -9.1207    0.0000 C   0  0
    3.7856   -9.9446    0.0000 C   0  0
    4.4907   -8.7035    0.0000 O   0  0
   -1.9385  -11.5993    0.0000 C   0  0
    5.2078   -9.1113    0.0000 C   0  0
    5.9196   -8.6942    0.0000 F   0  0
    5.2132   -9.9363    0.0000 F   0  0
    5.9167   -9.5208    0.0000 F   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 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
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00076>
9.74472749489669

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00076>
7

$$$$

  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 TTDC00076>
9.67778070526608

$$$$

  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 TTDC00076>
8.06550154875643

$$$$

  SciTegic04301217312D

 56 61  0  0  0  0            999 V2000
   12.0370  -11.3458    0.0000 C   0  0
   12.4495  -12.0603    0.0000 N   0  0
   11.3250  -10.1125    0.0000 N   0  0
   11.3250  -10.9375    0.0000 C   0  0
   12.7490  -10.9375    0.0000 C   0  0
   12.7490  -10.1125    0.0000 N   0  0
   12.0370   -9.6958    0.0000 C   0  0
   12.0370   -8.8708    0.0000 O   0  0
   10.6111  -11.3510    0.0000 O   0  0
   13.4629  -11.3510    0.0000 O   0  0
   11.4661  -11.9489    0.0000 C   0  0
   10.6579  -11.7530    0.0000 C   0  0
   10.0872  -12.3554    0.0000 C   0  0
   10.3239  -13.1524    0.0000 C   0  0
   11.1365  -13.3437    0.0000 C   0  0
   11.7037  -12.7399    0.0000 C   0  0
    9.7576  -13.7523    0.0000 O   0  0
    9.9939  -14.5427    0.0000 C   0  0
    9.4239  -15.1392    0.0000 C   0  0
    9.6597  -15.9290    0.0000 C   0  0
   10.4632  -16.1201    0.0000 C   0  0
   11.0305  -15.5153    0.0000 C   0  0
   10.7917  -14.7278    0.0000 C   0  0
   12.0341  -12.7770    0.0000 C   0  0
   12.4431  -13.4893    0.0000 C   0  0
   13.2684  -13.4936    0.0000 N   0  0
   13.6831  -12.7792    0.0000 C   0  0
   13.2725  -12.0607    0.0000 C   0  0
   13.6782  -14.2096    0.0000 C   0  0
   14.5032  -14.2127    0.0000 C   0  0
   14.9130  -14.9287    0.0000 O   0  0
   15.7380  -14.9318    0.0000 C   0  0
   16.1478  -15.6479    0.0000 C   0  0
   16.9728  -15.6510    0.0000 O   0  0
   17.3826  -16.3670    0.0000 C   0  0
   18.2076  -16.3701    0.0000 C   0  0
   18.6174  -17.0862    0.0000 O   0  0
   19.4424  -17.0893    0.0000 C   0  0
   19.8521  -17.8053    0.0000 C   0  0
   20.6771  -17.8084    0.0000 N   0  0
   21.1582  -18.4757    0.0000 N   0  0
   21.9438  -18.2237    0.0000 N   0  0
   21.9469  -17.3987    0.0000 C   0  0
   21.1633  -17.1409    0.0000 C   0  0
   22.6423  -16.9551    0.0000 C   0  0
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   24.0699  -16.8921    0.0000 C   0  0
   24.8019  -17.2727    0.0000 C   0  0
   25.4974  -16.8291    0.0000 O   0  0
   26.2294  -17.2097    0.0000 C   0  0
   26.2628  -18.0337    0.0000 C   0  0
   26.9939  -18.4143    0.0000 C   0  0
   27.6905  -17.9706    0.0000 C   0  0
   27.6512  -17.1422    0.0000 N   0  0
   26.9197  -16.7654    0.0000 C   0  0
   26.8800  -15.9414    0.0000 F   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
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  6  7  1  0
 29 30  1  0
 14 15  1  0
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 31 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
 40 41  1  0
  1  2  1  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 40  1  0
  3  7  1  0
 43 45  1  0
 21 22  1  0
 45 46  1  0
  1 11  1  0
 46 47  1  0
 22 23  2  0
 47 48  1  0
 23 18  1  0
 48 49  1  0
  2 24  1  0
 49 50  1  0
  4  1  1  0
 50 51  2  0
 11 12  2  0
 51 52  1  0
  1  5  1  0
 52 53  2  0
 12 13  1  0
 53 54  1  0
  5  6  1  0
 54 55  2  0
 55 50  1  0
  2 28  1  0
 55 56  1  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

  SciTegic05061116452D

 28 30  0  0  0  0            999 V2000
   -1.4316   -5.8670    0.0000 C   0  0
   -1.4327   -6.6942    0.0000 C   0  0
   -0.7184   -7.1071    0.0000 C   0  0
   -0.0025   -6.6938    0.0000 C   0  0
   -0.0052   -5.8637    0.0000 C   0  0
   -0.7201   -5.4542    0.0000 C   0  0
    0.7078   -5.4487    0.0000 O   0  0
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    2.1371   -7.0913    0.0000 C   0  0
    2.8512   -6.6763    0.0000 C   0  0
    2.8457   -5.8471    0.0000 C   0  0
    2.1301   -5.4408    0.0000 C   0  0
    3.5675   -7.0854    0.0000 S   0  0
    4.2801   -6.6696    0.0000 C   0  0
    4.9965   -7.0787    0.0000 C   0  0
    5.4126   -7.7885    0.0000 S   0  0
    5.8217   -7.0720    0.0000 C   0  0
    3.1551   -7.7999    0.0000 O   0  0
    3.9801   -7.7999    0.0000 O   0  0
   -2.1475   -7.1061    0.0000 O   0  0
   -2.8617   -6.6929    0.0000 S   0  0
   -3.5765   -7.1048    0.0000 C   0  0
   -3.2741   -5.9785    0.0000 O   0  0
   -2.4491   -5.9785    0.0000 O   0  0
   -4.2906   -6.6917    0.0000 C   0  0
   -4.2899   -5.8667    0.0000 C   0  0
   -5.0054   -7.1036    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
  1  2  2  0
 26 27  1  0
  2  3  1  0
 26 28  1  0
M  END

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00076>
6.42021640338319

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.7571  -14.5420    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7571  -15.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0420  -15.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3223  -15.3724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3223  -14.5420    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0420  -14.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0431  -13.2989    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6068  -14.1299    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8921  -14.5435    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1835  -14.9549    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4779  -13.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3007  -15.2611    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1883  -15.7754    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5194  -16.1867    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2310  -15.7788    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2305  -14.9551    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5221  -14.5474    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4732  -14.1309    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9456  -16.1924    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6613  -15.7803    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3719  -16.1955    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0869  -15.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0883  -14.9574    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3687  -14.5439    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6565  -14.9577    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8033  -14.5445    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6059  -13.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0431  -16.6110    0.0000 Br  0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
  8 27  1  0     0  0
  3 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.1791420105603

><pIC50 value against TTDC00076>
5.85792353892672

$$$$

  SciTegic08171211412D

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
6.22184874961636

$$$$

          11280715022D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    2.2125    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    0.4208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6917    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6375    0.6708    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0250    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    1.2458    0.0000 H   0  0  0  0  0  0           0  0  0
    0.8500    1.4708    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  1  0     0  0
  6 14  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 17  1  0     0  0
 10 12  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13  1  2  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16  5  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 23  1  0     0  0
  4 22  1  1     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 10  1  0     0  0
 28 12  1  0     0  0
 29 14  1  0     0  0
 30 31  1  0     0  0
 31 28  2  0     0  0
  2 32  1  1     0  0
  4 33  1  6     0  0
  7  8  1  0     0  0
 25 23  1  0     0  0
  6 10  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35066514128786

><pIC50 value against TTDC00076>
5.70685851654907

$$$$

          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 TTDC00076>
5.82390874094432

$$$$

          11280714532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
6.82390874094432

$$$$

  SciTegic01161211242D

 83 84  0  0  0  0            999 V2000
   -4.7792   -1.3250    0.0000 N   0  0
   -4.0667   -0.9083    0.0000 C   0  0  1  0  0  0
   -4.0713   -0.0833    0.0000 C   0  0
   -3.3499   -1.3169    0.0000 C   0  0
   -3.3591    0.3331    0.0000 C   0  0
   -4.7880    0.3252    0.0000 C   0  0
   -5.4959   -0.9165    0.0000 C   0  0
   -4.7746   -2.1500    0.0000 C   0  0
   -2.6377   -0.9004    0.0000 O   0  0
   -3.3453   -2.1418    0.0000 O   0  0
   -1.9210   -1.3089    0.0000 C   0  0  2  0  0  0
   -1.2088   -0.8924    0.0000 C   0  0
   -0.4921   -1.3009    0.0000 O   0  0
   -1.2134   -0.0674    0.0000 O   0  0
   -1.9164   -2.1339    0.0000 C   0  0
   -2.6286   -2.5504    0.0000 C   0  0
   -1.1996   -2.5424    0.0000 C   0  0
    0.2201   -0.8845    0.0000 C   0  0  1  0  0  0
    0.9368   -1.2930    0.0000 C   0  0
    0.2155   -0.0595    0.0000 C   0  0
    0.9277    0.3570    0.0000 C   0  0
   -0.5013    0.3490    0.0000 C   0  0
    0.9414   -2.1180    0.0000 O   0  0
    1.6490   -0.8765    0.0000 N   0  0
    2.3658   -1.2850    0.0000 C   0  0  2  0  0  0
    3.0779   -0.8686    0.0000 C   0  0
    2.3704   -2.1100    0.0000 C   0  0
    3.0792   -2.5208    0.0000 C   0  0
    3.0778   -3.3458    0.0000 C   0  0
    3.7947   -1.2771    0.0000 N   0  0
    3.0733   -0.0436    0.0000 O   0  0
    3.7993   -2.1021    0.0000 C   0  0
    4.5069   -0.8606    0.0000 C   0  0  2  0  0  0
    5.2236   -1.2691    0.0000 C   0  0
    4.5023   -0.0356    0.0000 C   0  0
    5.2144    0.3808    0.0000 C   0  0
    5.2098    1.2058    0.0000 N   0  0
    5.9312   -0.0277    0.0000 O   0  0
    5.2282   -2.0941    0.0000 O   0  0
    5.9358   -0.8527    0.0000 N   0  0
    6.6525   -1.2612    0.0000 C   0  0  2  0  0  0
    7.3647   -0.8447    0.0000 C   0  0  2  0  0  0
    6.6571   -2.0862    0.0000 C   0  0
    7.3739   -2.4947    0.0000 C   0  0
    7.3785   -3.3197    0.0000 C   0  0
    8.0814   -1.2532    0.0000 C   0  0
    7.3601   -0.0197    0.0000 O   0  0
    8.0860   -2.0782    0.0000 C   0  0
    8.7936   -0.8368    0.0000 C   0  0
    9.5104   -1.2453    0.0000 N   0  0
    8.7890   -0.0118    0.0000 O   0  0
   10.2225   -0.8288    0.0000 C   0  0  2  0  0  0
   10.9393   -1.2373    0.0000 C   0  0
   10.2179   -0.0038    0.0000 C   0  0  2  0  0  0
   10.9301    0.4127    0.0000 O   0  0
    9.5012    0.4047    0.0000 C   0  0
   10.9439   -2.0623    0.0000 O   0  0
   11.6515   -0.8208    0.0000 N   0  0
   12.3682   -1.2294    0.0000 C   0  0  2  0  0  0
   13.0804   -0.8129    0.0000 C   0  0
   13.7971   -1.2214    0.0000 N   0  0
   13.0758    0.0121    0.0000 O   0  0
   13.8017   -2.0464    0.0000 C   0  0
   14.5093   -0.8049    0.0000 C   0  0  1  0  0  0
   15.2260   -1.2135    0.0000 C   0  0
   14.5050    0.0214    0.0000 C   0  0
   14.0938    0.7366    0.0000 C   0  0
   14.5102    1.4489    0.0000 C   0  0
   14.0997    2.1636    0.0000 C   0  0
   13.2738    2.1656    0.0000 C   0  0
   12.8602    1.4469    0.0000 C   0  0
   13.2730    0.7351    0.0000 C   0  0
   15.2306   -2.0384    0.0000 O   0  0
   15.9382   -0.7970    0.0000 N   0  0
   16.6916   -1.1310    0.0000 C   0  0  1  0  0  0
   17.2403   -0.5149    0.0000 C   0  0
   16.8238    0.1973    0.0000 C   0  0
   16.0178    0.0212    0.0000 C   0  0
   16.8660   -1.9374    0.0000 C   0  0
   16.2549   -2.4916    0.0000 O   0  0
   17.6516   -2.1896    0.0000 O   0  0
   18.2627   -1.6354    0.0000 C   0  0
   12.3728   -2.0543    0.0000 C   0  0
 41 42  1  0
  9 11  1  0
 41 43  1  6
 20 22  1  0
 43 44  1  0
  3  6  1  0
 44 45  1  0
 44 48  1  0
 19 23  2  0
 42 46  1  0
 11 12  1  0
 42 47  1  1
 19 24  1  0
  1  2  1  0
 46 49  1  0
 24 25  1  0
 49 50  1  0
 12 13  1  0
 49 51  2  0
 25 26  1  0
 52 50  1  1
  1  7  1  0
 52 53  1  0
 25 27  1  6
 52 54  1  0
 12 14  2  0
 54 55  1  1
 27 28  1  0
 54 56  1  0
 28 32  1  0
 53 57  2  0
  2  4  1  0
 53 58  1  0
 28 29  1  0
 58 59  1  0
 11 15  1  6
 59 60  1  0
 26 30  1  0
 60 61  1  0
  1  8  1  0
 60 62  2  0
 26 31  2  0
 61 63  1  0
 15 16  1  0
 61 64  1  0
 64 65  1  0
 30 33  1  0
 64 66  1  6
 15 17  1  0
 66 67  1  0
 33 34  1  0
 67 68  2  0
  4  9  1  0
 68 69  1  0
 33 35  1  1
 69 70  2  0
 13 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  2  0
 72 67  1  0
  3  5  1  0
 65 73  2  0
 36 37  1  0
 65 74  1  0
 74 75  1  0
 18 19  1  0
 36 38  2  0
  4 10  2  0
 34 39  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 74  1  0
 18 20  1  6
 75 79  1  1
 34 40  1  0
 79 80  2  0
  2  3  1  1
 79 81  1  0
 40 41  1  0
 81 82  1  0
 20 21  1  0
 59 83  1  6
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          11280715522D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.8468    1.4675    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8443    0.6494    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1229    0.2316    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5877    0.6395    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5833    1.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1287    1.8722    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2949    1.8770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0311    1.4679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7312    1.8836    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2721   -0.1772    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9882    0.2384    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2721   -0.9993    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9882   -1.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6932   -2.7202    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4749   -2.4546    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4372   -3.5073    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6131   -3.4985    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3724   -2.7025    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5874   -2.4420    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1995   -4.2190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6095   -4.9337    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4374   -4.9421    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8508   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9882   -2.2368    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3932    3.1690    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18708664335714

><pIC50 value against TTDC00076>
7.27572413039921

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   11.2564  -19.4475    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9709  -19.8601    0.0000 C   0  0  2  0  0  0           0  0  0
   11.2564  -18.6225    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5419  -19.8601    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8274  -19.4475    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6854  -19.4475    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3998  -19.8601    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1143  -19.4475    0.0000 S   0  0  3  0  0  0           0  0  0
   14.8228  -19.0258    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5315  -20.1593    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6976  -18.7355    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3998  -20.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6820  -21.0937    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6815  -21.9180    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3966  -22.3314    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1134  -21.9144    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1102  -21.0915    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3980  -23.1548    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0987  -23.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0679  -24.4143    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7677  -24.8497    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4963  -24.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5205  -23.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8200  -23.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9709  -20.6851    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1975  -24.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2564  -21.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2564  -21.9226    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5398  -22.3336    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5394  -23.1578    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2545  -23.5712    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9713  -23.1543    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9682  -22.3314    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  4  1  0     0  0
 28 29  2  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 30 31  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.02227639471115

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

          01220811382D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   15.1676   -5.8308    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8088   -5.1472    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9720   -5.6058    0.0000 C   0  0  3  0  0  0           0  0  0
   16.5202   -5.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7247   -5.9086    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2680   -5.2243    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9652   -4.7575    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5259   -4.0954    0.0000 C   0  0  3  0  0  0           0  0  0
   15.8043   -4.3518    0.0000 C   0  0  3  0  0  0           0  0  0
   17.2738   -4.4054    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8777   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8766   -2.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5914   -2.9152    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3078   -2.5019    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3050   -1.6713    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5896   -1.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0179   -1.2561    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7339   -1.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1618   -2.9143    0.0000 S   0  0  3  0  0  0           0  0  0
   13.4417   -3.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5706   -3.6309    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7547   -2.1967    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3955   -3.6352    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1543   -4.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3294   -4.3389    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9131   -5.0512    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9206   -3.6223    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0881   -5.0469    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
 13 14  2  0     0  0
  3  5  1  0     0  0
 14 15  1  0     0  0
  4  6  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  5  6  1  0     0  0
 15 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  3  7  1  0     0  0
 12 19  1  0     0  0
  2  9  1  0     0  0
 19 20  2  0     0  0
  6 10  1  0     0  0
 19 21  1  0     0  0
 10  8  1  0     0  0
 19 22  2  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
 23  9  1  0     0  0
 21 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  1  3  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.70333480973847

><pIC50 value against TTDC00076>
5.69897000433602

$$$$

  SciTegic11161111432D

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00076>
7.11350927482752

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
   20.1625   -3.0375    0.0000 O   0  0
   20.5792   -3.7542    0.0000 S   0  0
   20.9915   -3.0350    0.0000 O   0  0
   17.0236   -6.6500    0.0000 C   0  0
   17.0224   -7.4773    0.0000 C   0  0
   17.7372   -7.8902    0.0000 C   0  0
   18.4537   -7.4769    0.0000 C   0  0
   18.4508   -6.6463    0.0000 C   0  0
   17.7354   -6.2372    0.0000 C   0  0
   17.7330   -5.4122    0.0000 O   0  0
   18.4462   -4.9976    0.0000 C   0  0
   19.1598   -5.4103    0.0000 C   0  0
   19.8725   -4.9964    0.0000 C   0  0
   19.8705   -4.1705    0.0000 C   0  0
   19.1498   -3.7603    0.0000 C   0  0
   18.4400   -4.1766    0.0000 C   0  0
   21.2994   -4.1643    0.0000 N   0  0
   22.0114   -3.7476    0.0000 C   0  0  2  0  0  0
   21.9468   -2.9299    0.0000 C   0  0
   22.5484   -2.3625    0.0000 C   0  0
   22.6986   -4.2094    0.0000 C   0  0
   23.3643   -2.4756    0.0000 C   0  0
   23.4862   -3.9593    0.0000 N   0  0
   23.7796   -3.1872    0.0000 C   0  0
   22.5817   -5.0261    0.0000 O   0  0
   24.0531   -4.5587    0.0000 O   0  0
  2  1  2  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715522D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -0.4688  -26.2051    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7096  -26.9854    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1465  -27.6005    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6541  -27.4172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8944  -26.6370    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6978  -26.4498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2829  -27.0595    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0759  -26.8686    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3007  -26.0812    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7413  -25.4957    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9445  -25.6850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1055  -25.8895    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5144  -27.1770    0.0000 S   0  0  3  0  0  0           0  0  0
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   -1.7026  -26.3689    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.5546  -28.1518    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.9990  -25.4519    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.3486  -23.6713    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7526  -23.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9612  -23.3346    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2119  -25.3617    0.0000 N   0  0  3  0  0  0           0  0  0
  1  2  2  0     0  0
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 11 12  2  0     0  0
 12  7  1  0     0  0
 10 13  1  0     0  0
  2 14  1  0     0  0
 14 15  2  0     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 17 21  1  0     0  0
 21 22  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 23 32  1  0     0  0
 26 32  1  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.06550154875643

><pIC50 value against TTDC00076>
7.01547268665621

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    4.8625   -6.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1500   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -6.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3917   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8000   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -9.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.2292    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 10  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7 17  1  0     0  0
  8  7  3  0     0  0
  9  3  1  0     0  0
  3 10  1  1     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 12  2  0     0  0
 16  9  2  0     0  0
 17 24  2  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21  9  1  0     0  0
 22 27  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 12  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 23 17  1  0     0  0
  5 15  1  0     0  0
 31 34  2  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.18708664335714

><pIC50 value against TTDC00076>
8.08618614761628

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -2.2827   -0.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4576   -0.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2026    0.0741    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8702    0.5592    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5376    0.0741    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8703    1.3843    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7976    0.7930    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4950   -0.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4980   -1.1529    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2088   -1.5616    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9176   -1.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9152   -0.3317    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2078    0.0734    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6326   -1.5649    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6334   -2.3900    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9662   -2.8725    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2220   -3.6570    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3011   -2.8711    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0463   -3.6555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5978   -4.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0940    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6562   -3.3054    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1030   -2.6978    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1816   -2.6170    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4318   -3.1687    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3223    0.3292    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.4939    1.1362    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9355   -0.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7202    0.0320    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7639   -1.0300    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3333   -0.5201    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2125    1.5493    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.9263    1.1355    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2140    2.3744    0.0000 C   0  0  0  0  0  0           0  0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  4  6  2  0     0  0
  5 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  1     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  2  0     0  0
  3  7  1  1     0  0
 29 31  1  0     0  0
 14 15  1  0     0  0
 27 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
  2  3  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.51999305704285

><pIC50 value against TTDC00076>
6.02965312376991

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6417   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -5.1375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -3.5167    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  8  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14 19  2  0     0  0
 15 14  1  0     0  0
 16  7  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23  7  1  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
 28 10  1  0     0  0
 29 13  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 14 20  1  0     0  0
  5 13  1  0     0  0
 24 25  2  0     0  0
 29 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18708664335714

><pIC50 value against TTDC00076>
7.09151498112135

$$$$

          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
    8.1875   -3.9042    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
    1.7542   -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   -2.6667    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
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    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.5875    0.0000 C   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
   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
   -0.1083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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   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
   10.9542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2375   -5.3000    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
    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
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 11  1  1  0     0  0
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 13  1  1  0     0  0
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 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
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 26  3  1  0     0  0
 27  2  1  0     0  0
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 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 TTDC00076>
7.88605664769316

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   12.9003  -16.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8991  -17.5886    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6120  -18.0015    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3314  -17.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3282  -16.7570    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6100  -16.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6107  -18.8265    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3245  -19.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -20.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0317  -20.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7479  -20.0647    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7465  -19.2355    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0330  -18.8256    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6062  -15.5233    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8899  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1773  -15.5300    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4609  -15.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7484  -15.5366    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4570  -14.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0320  -15.1275    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1812  -16.3550    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3188  -15.1075    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0351  -15.5165    0.0000 C   0  0  3  0  0  0           0  0  0
   14.3149  -14.2825    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4622  -20.4775    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.0389  -16.3415    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7476  -15.1007    0.0000 C   0  0  0  0  0  0           0  0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 18 20  1  0     0  0
  9 10  1  0     0  0
 16 21  1  6     0  0
  2  3  1  0     0  0
 14 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 11 25  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.54363396687096

><pIC50 value against TTDC00076>
6.61618463401957

$$$$

          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 TTDC00076>
7.26760624017703

$$$$

          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
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    5.6875   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    6.3667   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
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    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 TTDC00076>
9.22184874961636

$$$$

  Mrv0541 04051115152D          

 35 38  0  0  0  0            999 V2000
    6.5993    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1116   -0.0367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3491   -0.7512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 32  7  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 16  2  0  0  0  0
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 15 17  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  2  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00076>
7.29670862188134

$$$$

          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
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    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
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 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 TTDC00076>
7.74472749489669

$$$$

          11280714482D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
    3.6500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625    0.0708    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00076>
7.08618614761628

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00076>
5.30980391997149

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   13.3496  -21.7064    0.0000 C   0  0
   13.3482  -22.5340    0.0000 C   0  0
   14.0612  -22.9468    0.0000 C   0  0
   14.7805  -22.5335    0.0000 C   0  0
   14.7773  -21.7024    0.0000 C   0  0
   14.0593  -21.2935    0.0000 C   0  0
   14.0553  -20.4686    0.0000 S   0  0
   14.0477  -19.6394    0.0000 N   0  0
   14.8803  -20.4628    0.0000 O   0  0
   13.2304  -20.4786    0.0000 O   0  0
   14.7584  -19.2203    0.0000 C   0  0
   15.4766  -19.6263    0.0000 C   0  0
   16.1873  -19.2072    0.0000 N   0  0
   15.4842  -20.4512    0.0000 O   0  0
   16.9055  -19.6131    0.0000 O   0  0
   13.3295  -19.2334    0.0000 O   0  0
   13.3219  -18.4085    0.0000 C   0  0
   12.6038  -18.0025    0.0000 C   0  0
   14.0326  -17.9894    0.0000 C   0  0
   14.0598  -23.7718    0.0000 O   0  0
   13.3447  -24.1832    0.0000 C   0  0
   12.6340  -23.7652    0.0000 C   0  0
   11.9193  -24.1758    0.0000 C   0  0
   11.9176  -25.0017    0.0000 C   0  0
   12.6363  -25.4152    0.0000 C   0  0
   13.3481  -25.0022    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  3 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  8 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00076>
6.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    1.2141  -29.0360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9286  -29.4485    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2141  -28.2110    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9286  -30.2735    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6430  -30.6861    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2141  -30.6861    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6430  -29.0360    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4996  -29.4485    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2149  -29.0360    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6430  -28.2110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3575  -29.4485    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0655  -29.8565    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0635  -30.6746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7706  -31.0825    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4788  -30.6733    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4755  -29.8520    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7678  -29.4479    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9453  -30.1632    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7766  -28.7379    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3575  -27.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0704  -28.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7844  -27.8041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7849  -26.9782    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0654  -26.5658    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3543  -26.9801    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1942  -31.0843    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1960  -31.9093    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4988  -26.5647    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00076>
6.46852108295774

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00076>
7.85698519974591

$$$$

          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 TTDC00076>
7.29413628771608

$$$$

          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 TTDC00076>
8.04575749056067

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.8110  -24.9516    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8096  -25.7793    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5227  -26.1921    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2420  -25.7787    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2388  -24.9477    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5207  -24.5388    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5212  -27.0171    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2350  -27.4308    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2293  -28.2532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9423  -28.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6584  -28.2554    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6572  -27.4261    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9436  -27.0162    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -23.7138    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2293  -23.2980    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8004  -23.3047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0878  -23.7205    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9391  -22.8800    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6465  -24.0097    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8132  -22.5857    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3728  -28.6681    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3715  -23.3113    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6589  -23.7272    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3677  -22.4863    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9425  -23.3180    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917  -24.5455    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6571  -23.2864    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3680  -22.8677    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.29328221766324

><pIC50 value against TTDC00076>
6.90657831483776

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    5.1750   -4.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4042   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8250   -4.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8250   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2000   -3.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7125   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 19  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
  8 15  1  6     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23  9  1  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 27  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 12 20  1  0     0  0
  3  4  1  0     0  0
 33 32  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
7.06550154875643

$$$$

          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 TTDC00076>
8.30980391997149

$$$$

  SciTegic12011113542D

 41 45  0  0  0  0            999 V2000
    3.0622   -2.0820    0.0000 C   0  0
    2.2869   -2.3642    0.0000 N   0  0
    1.6550   -1.8339    0.0000 C   0  0
    1.7982   -1.0214    0.0000 C   0  0
    2.5735   -0.7392    0.0000 C   0  0
    3.2054   -1.2695    0.0000 N   0  0
    3.6942   -2.6123    0.0000 O   0  0
    0.8797   -2.1160    0.0000 O   0  0
    2.7167    0.0732    0.0000 O   0  0
    1.6120    0.0348    0.0000 N   0  0
    0.8178    0.2582    0.0000 C   0  0
    0.4884    1.0235    0.0000 C   0  0
    0.9009    1.7380    0.0000 N   0  0
    1.7044    1.8862    0.0000 C   0  0
    2.3230    1.3404    0.0000 C   0  0
    2.2818    0.5164    0.0000 C   0  0
    0.4103    2.4128    0.0000 C   0  0
   -0.4106    2.3307    0.0000 C   0  0
   -0.7499    1.5787    0.0000 C   0  0
   -1.5708    1.4966    0.0000 C   0  0
   -2.0524    2.1664    0.0000 C   0  0
   -1.7131    2.9184    0.0000 N   0  0
   -0.8922    3.0005    0.0000 C   0  0
    0.7496    3.1648    0.0000 O   0  0
   -2.8733    2.0843    0.0000 C   0  0
   -3.1741    2.8115    0.0000 F   0  0
   -3.1349    1.2322    0.0000 F   0  0
   -3.6942    2.0021    0.0000 F   0  0
    0.7257   -1.0214    0.0000 C   0  0
    0.3132   -1.7359    0.0000 C   0  0
   -0.5118   -1.7359    0.0000 C   0  0
   -0.9243   -1.0214    0.0000 C   0  0
   -0.5118   -0.3069    0.0000 C   0  0
    0.3132   -0.3069    0.0000 C   0  0
   -1.7493   -1.0214    0.0000 O   0  0
   -2.1618   -1.7359    0.0000 C   0  0
   -1.7493   -2.4504    0.0000 C   0  0
   -2.1618   -3.1648    0.0000 C   0  0
   -2.9868   -3.1648    0.0000 C   0  0
   -3.3993   -2.4504    0.0000 C   0  0
   -2.9868   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 35 36  1  0
 32 35  1  0
  4 29  1  0
M  END

><pIC50 value against TTDC00104>
6.57839607313017

><pIC50 value against TTDC00076>
6.70333480973847

$$$$

          11280715522D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   10.4692  -23.7863    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8559  -24.3431    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0350  -25.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8237  -25.4010    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4352  -24.8405    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2517  -24.0362    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0752  -24.0902    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4648  -24.6465    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6842  -24.3936    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0738  -24.9498    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5050  -23.5892    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6441  -25.4508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4310  -25.7037    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0755  -27.1506    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2472  -27.1041    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5169  -27.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3142  -27.6306    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3588  -26.8112    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0570  -26.3559    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8912  -28.2178    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6810  -29.0063    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8753  -29.2262    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2983  -28.6377    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6103  -26.5125    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2324  -25.0896    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0269  -25.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8222  -25.5758    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0116  -26.3774    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7971  -26.6171    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4030  -26.0567    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2127  -25.2537    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4254  -25.0117    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1944  -26.2978    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3813  -27.1038    0.0000 C   0  0  3  0  0  0           0  0  0
   17.1732  -26.8858    0.0000 F   0  0  0  0  0  0           0  0  0
   15.5781  -27.3133    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5894  -27.8971    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
  9 10  1  0     0  0
 34 35  1  0     0  0
  9 11  2  0     0  0
 34 36  1  0     0  0
  8 12  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          05270816392D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -2.2399    1.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2399    0.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5269    0.0829    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8139    0.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8139    1.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5269    1.7338    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9564    1.7275    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9589    2.5531    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6754    2.9656    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6778    3.7911    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3896    2.5489    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9546    0.0778    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0974    1.7275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6127    1.3149    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6103    0.4895    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1021    0.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1045   -0.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8212   -1.1573    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1020    2.9615    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
  3  4  1  0     0  0
  9 11  1  0     0  0
  4  5  1  0     0  0
  2 12  2  0     0  0
  5  6  1  0     0  0
  5 13  2  0     0  0
 13 14  1  0     0  0
  1  7  1  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  1  6  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00076>
5.49485002168009

$$$$

          01220811382D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.2069    3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2057    2.2018    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206    1.7890    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6370    2.2023    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6341    3.0328    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9188    3.4420    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3471    3.4480    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0631    3.0382    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4909    1.7899    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7708    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8997    1.0733    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0839    2.5075    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7247    1.0690    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1335    0.3524    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4835    0.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6585    0.3653    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2423   -0.3470    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2497    1.0819    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4173   -0.3427    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9585    0.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3643   -0.3692    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1885   -0.3739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6056    0.3390    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1924    1.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3695    1.0591    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 11 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.97469413473523

><pIC50 value against TTDC00076>
6.06048074738138

$$$$

          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 TTDC00076>
6.75325529027616

$$$$

          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 TTDC00076>
8.88605664769316

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -3.0500    0.6356    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    0.6375    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6391    1.3510    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5130   -0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8010   -0.1875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8010    0.6375    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5130    1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0871   -0.6010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0854   -1.4253    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6309   -0.1888    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8011   -1.8355    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8013   -2.6562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0885   -3.0707    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6263   -2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6283   -1.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0880   -3.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8048   -4.3016    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8065   -5.1258    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0922   -5.5403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6253   -5.1247    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6235   -4.3018    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0836    1.0489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6296    0.6343    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0812    1.8739    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3453    1.0447    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3405   -5.5359    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3420   -6.3609    0.0000 C   0  0  0  0  0  0           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
  2  8  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.95860731484177

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -3.0165    0.0000 C   0  0
    2.1395   -3.2987    0.0000 N   0  0
    1.5075   -2.7684    0.0000 C   0  0
    1.6508   -1.9559    0.0000 C   0  0
    2.4260   -1.6738    0.0000 C   0  0
    3.0580   -2.2041    0.0000 N   0  0
    3.5467   -3.5468    0.0000 O   0  0
    0.7323   -3.0506    0.0000 O   0  0
    2.5693   -0.8613    0.0000 O   0  0
    1.4645   -0.8997    0.0000 N   0  0
    0.6704   -0.6763    0.0000 C   0  0
    0.3409    0.0890    0.0000 C   0  0
    0.7534    0.8034    0.0000 N   0  0
    1.5569    0.9517    0.0000 C   0  0
    2.1755    0.4058    0.0000 C   0  0
    2.1344   -0.4182    0.0000 C   0  0
    0.2629    1.4783    0.0000 C   0  0
    0.6022    2.2303    0.0000 O   0  0
   -0.5580    1.3962    0.0000 C   0  0
   -1.0312    2.0720    0.0000 C   0  0
   -1.8531    2.0001    0.0000 C   0  0
   -2.3263    2.6759    0.0000 C   0  0
   -1.9776    3.4236    0.0000 C   0  0
   -1.1558    3.4955    0.0000 C   0  0
   -0.6826    2.8197    0.0000 C   0  0
   -2.4508    4.0994    0.0000 Cl  0  0
    0.5783   -1.9559    0.0000 C   0  0
    0.1658   -2.6704    0.0000 C   0  0
   -0.6592   -2.6704    0.0000 C   0  0
   -1.0717   -1.9559    0.0000 C   0  0
   -0.6592   -1.2415    0.0000 C   0  0
    0.1658   -1.2415    0.0000 C   0  0
   -1.8967   -1.9559    0.0000 O   0  0
   -2.3092   -2.6704    0.0000 C   0  0
   -1.8967   -3.3849    0.0000 C   0  0
   -2.3092   -4.0994    0.0000 C   0  0
   -3.1342   -4.0994    0.0000 C   0  0
   -3.5467   -3.3849    0.0000 C   0  0
   -3.1342   -2.6704    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 23 26  1  0
 19 20  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
7.02227639471115

><pIC50 value against TTDC00076>
6.7619538968712

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00076>
6.01233373507373

$$$$

          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 TTDC00076>
9

$$$$

          05270816392D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -2.9609   -8.3143    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7860   -8.3098    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2001   -9.0180    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7939   -9.7354    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9689   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5501   -9.0272    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6719   -7.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9574   -7.4893    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6719   -6.2518    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3863   -7.4893    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1008   -7.0768    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2428   -7.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5284   -7.4893    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8139   -7.0768    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1054   -6.6551    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3967   -7.7886    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2307   -6.3649    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5284   -8.3143    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2467   -9.5473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5317   -9.9606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8148   -9.5437    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8180   -8.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5302  -10.7842    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8295  -11.2197    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8604  -12.0436    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1605  -12.4790    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5679  -12.0898    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5923  -11.2609    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1084  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2428   -8.7268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2693  -12.5244    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9754  -12.9344    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8448  -13.2319    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7012  -11.8214    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2113  -10.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0362  -10.4413    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8038  -11.1644    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2212  -11.8760    0.0000 C   0  0  0  0  0  0           0  0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
  4 35  1  0     0  0
 13 18  1  0     0  0
 35 36  2  0     0  0
 18 30  2  0     0  0
 35 37  1  0     0  0
  2  3  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    0.4042   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1167   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2333   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0208   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0125   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5500    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2167   -0.8542    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  3  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 19  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 10  2  0     0  0
 18 16  2  0     0  0
 19 17  1  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23  9  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 13 18  1  0     0  0
  7  8  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00076>
6

$$$$

          11280715282D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    6.9750   -3.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6917   -5.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8292   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5500   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -5.1250    0.0000 S   0  0  0  0  0  0           0  0  0
   11.6542   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  5  3  1  6     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  1  7  1  1     0  0
  8 20  2  0     0  0
  9 10  1  0     0  0
 10 28  1  0     0  0
 11 25  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 21  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20 22  1  0     0  0
 21 10  2  0     0  0
 22 11  2  0     0  0
 23  3  2  0     0  0
 24  4  2  0     0  0
 25 30  1  0     0  0
 26  7  2  0     0  0
 27  7  1  0     0  0
 28 18  1  0     0  0
 29 12  1  0     0  0
 30 31  1  0     0  0
 31 35  2  0     0  0
 32 29  1  0     0  0
 33 29  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 36 32  2  0     0  0
 37 13  2  0     0  0
 38 14  2  0     0  0
 39 20  1  0     0  0
 40 41  2  0     0  0
 41 38  1  0     0  0
 19 15  1  0     0  0
 36 31  1  0     0  0
 17 16  1  0     0  0
 13  8  1  0     0  0
 40 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.32239304727951

><pIC50 value against TTDC00076>
6.52870828894106

$$$$

          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 TTDC00076>
9.26760624017703

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00076>
6.70114692359029

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    8.4277  -26.2922    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4277  -27.1225    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1428  -27.5354    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625  -27.1225    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625  -26.2922    0.0000 C   0  0  2  0  0  0           0  0  0
    9.1428  -25.8747    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1416  -25.0489    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5781  -25.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2928  -26.2936    0.0000 S   0  0  3  0  0  0           0  0  0
   12.0014  -26.7051    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7069  -25.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8842  -27.0112    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9967  -27.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7045  -27.9370    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4161  -27.5289    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4154  -26.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7071  -26.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7114  -25.8810    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1308  -27.9426    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8463  -27.5306    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5571  -27.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2722  -27.5343    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2735  -26.7076    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5538  -26.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8416  -26.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9887  -26.2945    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  6     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.96497071779763

><pIC50 value against TTDC00076>
7.23732143627256

$$$$

          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 TTDC00076>
9

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    7.0000   -1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7125   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5250   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.1375    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4792   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.3625    0.0000 I   0  0  0  0  0  0           0  0  0
    1.2792   -1.5792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  8  9  1  0     0  0
  9 17  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 24  1  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 28  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 35  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 32  1  0     0  0
 35 33  2  0     0  0
 36 10  1  0     0  0
 37 36  2  0     0  0
 38 37  1  0     0  0
 24 29  1  0     0  0
 18  9  1  0     0  0
  6  5  1  0     0  0
 27 34  2  0     0  0
 38 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          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
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    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 F   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>
5.69897000433602

><pIC50 value against TTDC00076>
6.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
8.38721614328026

$$$$

  SciTegic01311317052D

 29 32  0  0  1  0            999 V2000
    0.9038   -1.3118    0.0000 C   0  0
    1.1625   -2.0897    0.0000 O   0  0
   -0.6351    0.7371    0.0000 C   0  0
    0.1910    0.7390    0.0000 C   0  0
   -0.2257    1.4539    0.0000 C   0  0
    0.9045   -0.4939    0.0000 N   0  0
    1.6138   -0.0872    0.0000 C   0  0  1  0  0  0
    1.6138    0.7390    0.0000 C   0  0  2  0  0  0
    0.9045    1.1582    0.0000 C   0  0
    2.3295   -0.4990    0.0000 C   0  0
    2.3327    1.1530    0.0000 C   0  0
    3.0473    0.7358    0.0000 O   0  0
    2.3350    1.9789    0.0000 N   0  0
    3.0521    2.3878    0.0000 O   0  0
    2.3337   -1.3237    0.0000 N   0  0
    3.0469   -0.0842    0.0000 O   0  0
    1.6188   -1.7380    0.0000 C   0  0
    1.6210   -2.5592    0.0000 C   0  0
    2.3355   -2.9717    0.0000 C   0  0
    3.0494   -2.5570    0.0000 C   0  0
    3.0489   -1.7297    0.0000 C   0  0
    2.3393   -3.7910    0.0000 C   0  0
    1.6265   -4.2022    0.0000 C   0  0
    1.6272   -5.0234    0.0000 C   0  0
    2.3400   -5.4343    0.0000 C   0  0
    3.0536   -5.0180    0.0000 C   0  0
    3.0494   -4.1981    0.0000 C   0  0
    0.1955   -0.0812    0.0000 C   0  0
    0.0924   -1.4429    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
  4  9  1  0
 10 15  1  0
 10 16  2  0
 15 17  1  0
 28  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  3  1  0
 15 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  7 10  1  1
  4 28  1  0
 22 23  2  0
  5  4  1  0
 23 24  1  0
  3  5  1  0
 24 25  2  0
 11 12  2  0
 25 26  1  0
 11 13  1  0
 26 27  2  0
 27 22  1  0
 19 22  1  0
  6  1  1  0
  8 11  1  6
  1 29  1  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

          11280715182D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    1.7542   -2.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1542   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7542   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.2417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2417   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
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    1.2417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7542    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0958   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
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 40 35  2  0     0  0
 41 34  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 36  1  0     0  0
 20 22  1  0     0  0
 44 39  1  0     0  0
 42 37  1  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.05453141486818

><pIC50 value against TTDC00076>
8.72584215073632

$$$$

          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 TTDC00076>
8.76955107862173

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 31  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
    8.6667   -2.3500    0.0000 N   0  3  0  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
    2.8875   -3.2875    0.0000 O   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
    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
    8.1167   -2.9667    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
    9.4792   -2.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    8.4042   -1.5667    0.0000 O   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
    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
    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
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 22  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16  2  1  0     0  0
 17 23  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 17  1  0     0  0
 21 26  2  0     0  0
 22 27  1  0     0  0
 23 10  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 25  2  0     0  0
  4 28  1  1     0  0
 29 19  1  0     0  0
 24 13  1  0     0  0
 11 17  2  0     0  0
 21 12  1  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          11280715122D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.9792   -2.7000    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  7  2  0     0  0
 20  5  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29  6  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  1  0     0  0
 40 35  2  0     0  0
 41 32  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 43 39  2  0     0  0
 16  8  1  0     0  0
 42 41  2  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          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 TTDC00076>
8.92081875395237

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
5.17392519729917

$$$$

          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 TTDC00076>
8.61978875828839

$$$$

          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 TTDC00076>
7.44369749923271

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    1.6375   -0.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9292   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6625   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8000   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    0.4458    0.0000 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 16  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15 21  1  0     0  0
 16 22  2  0     0  0
 17  6  1  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 10  2  0     0  0
 25 20  1  0     0  0
  4 26  1  1     0  0
 27 17  1  0     0  0
 28 15  1  0     0  0
 29 16  1  0     0  0
 23 11  1  0     0  0
 12 19  2  0     0  0
 15  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00076>
5.73541827076192

$$$$

  CDK    9/16/09,9:57

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.3125   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.7625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.7127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    3.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    3.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  1  1  0  0  0 
  3 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5 14  1  6  0  0  0 
 28 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 25 37  2  0  0  0  0 
  4  5  1  0  0  0  0 
 36 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  2  0  0  0  0 
 39 41  2  0  0  0  0 
 20 15  1  0  0  0  0 
 38 42  1  6  0  0  0 
  2  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 47  1  0  0  0  0 
  6 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 46 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 43  2  0  0  0  0 
  6 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 46 47  2  0  0  0  0 
  6 23  2  0  0  0  0 
 47 48  1  0  0  0  0 
 11 12  2  0  0  0  0 
 48 49  2  0  0  0  0 
 21 24  1  0  0  0  0 
 49 50  1  0  0  0  0 
 12  7  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
7.44855000202713

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

          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 TTDC00076>
6.98296666070122

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00076>
7.48148606012211

$$$$

  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 TTDC00076>
10

$$$$

          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
    2.2542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00076>
9.69897000433602

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 28  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
    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
    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
    1.8667   -3.1042    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
   -0.2750   -4.3500    0.0000 O   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
    6.7667   -3.4167    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
    8.1167   -2.9667    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  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 17  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
  4 19  1  1     0  0
 20 16  1  0     0  0
 21 15  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
 18 11  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00076>
8.09691001300806

$$$$

          11280714582D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.3167   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -3.7500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7375   -3.7750    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9167   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1250   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -5.8125    0.0000 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  6  3  0     0  0
  9  2  2  0     0  0
 10  4  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  8  1  0     0  0
  4 16  1  1     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
  7 13  2  0     0  0
 18 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22914798835786

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

  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 TTDC00076>
5.90448195767685

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   14.9917  -14.4000    0.0000 C   0  0
   14.2750  -14.8083    0.0000 C   0  0
   14.2703  -15.6286    0.0000 C   0  0
   14.9806  -16.0467    0.0000 O   0  0
   15.6973  -15.6384    0.0000 C   0  0
   15.7037  -14.8119    0.0000 C   0  0
   16.4236  -14.4000    0.0000 C   0  0
   16.4224  -15.2273    0.0000 C   0  0
   17.1372  -15.6402    0.0000 C   0  0
   17.8537  -15.2269    0.0000 C   0  0
   17.8508  -14.3963    0.0000 C   0  0
   17.1354  -13.9872    0.0000 C   0  0
   18.5665  -15.6420    0.0000 N   0  0
   18.5658  -16.4680    0.0000 C   0  0
   19.2768  -16.8792    0.0000 C   0  0
   19.9930  -16.4691    0.0000 N   0  0
   19.9937  -15.6432    0.0000 C   0  0
   19.2782  -15.2273    0.0000 C   0  0
   20.7028  -16.8791    0.0000 C   0  0
   20.6996  -17.7052    0.0000 C   0  0
   21.4123  -18.1192    0.0000 C   0  0
   22.1287  -17.7083    0.0000 C   0  0
   22.1278  -16.8790    0.0000 C   0  0
   21.4145  -16.4687    0.0000 C   0  0
   15.7090  -13.9876    0.0000 S   0  0
   14.2801  -13.9880    0.0000 C   0  0
   13.5657  -14.4006    0.0000 N   0  0
   14.2799  -13.1630    0.0000 O   0  0
   12.8511  -13.9883    0.0000 O   0  0
   15.1208  -13.4000    0.0000 O   0  0
   16.2917  -13.4000    0.0000 O   0  0
   22.8428  -18.1214    0.0000 C   0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
6.16621562534352

$$$$

  SciTegic12011113542D

 37 41  0  0  0  0            999 V2000
    0.2384    2.1924    0.0000 C   0  0
    0.8703    1.6621    0.0000 N   0  0
    0.7271    0.8496    0.0000 C   0  0
   -0.0482    0.5675    0.0000 C   0  0
   -0.6801    1.0978    0.0000 C   0  0
   -0.5369    1.9102    0.0000 N   0  0
    0.3816    3.0049    0.0000 O   0  0
    1.3591    0.3193    0.0000 O   0  0
   -1.4554    0.8156    0.0000 O   0  0
   -0.6801    0.0372    0.0000 C   0  0
   -0.5369   -0.7753    0.0000 C   0  0
   -1.1689   -1.3056    0.0000 C   0  0
   -1.9441   -1.0234    0.0000 C   0  0
   -2.0874   -0.2110    0.0000 C   0  0
   -1.4554    0.3193    0.0000 C   0  0
   -2.5761   -1.5537    0.0000 O   0  0
   -3.3514   -1.2716    0.0000 C   0  0
   -3.9833   -1.8019    0.0000 C   0  0
   -4.7586   -1.5197    0.0000 C   0  0
   -4.9018   -0.7072    0.0000 C   0  0
   -4.2699   -0.1769    0.0000 C   0  0
   -3.4946   -0.4591    0.0000 C   0  0
    0.3643   -0.1470    0.0000 N   0  0
    1.1893   -0.1470    0.0000 C   0  0
    1.6018   -0.8615    0.0000 C   0  0
    1.1893   -1.5759    0.0000 N   0  0
    0.3643   -1.5759    0.0000 C   0  0
   -0.0482   -0.8615    0.0000 C   0  0
    1.6018   -2.2904    0.0000 C   0  0
    1.1893   -3.0049    0.0000 O   0  0
    2.8393   -3.0049    0.0000 C   0  0
    2.4268   -2.2904    0.0000 C   0  0
    2.8393   -1.5759    0.0000 C   0  0
    3.6643   -1.5759    0.0000 C   0  0
    4.0768   -2.2904    0.0000 C   0  0
    3.6643   -3.0049    0.0000 N   0  0
    4.9018   -2.2904    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 29 32  1  0
 35 37  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00076>
7.34678748622466

$$$$

          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 TTDC00076>
7.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
   -3.0343  -17.7982    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8594  -17.7936    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2737  -18.5019    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.8673  -19.2193    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0422  -19.2239    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6236  -18.5111    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7453  -16.5606    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0308  -16.9732    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.7453  -15.7356    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4599  -16.9732    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1744  -16.5606    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3163  -16.5606    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6018  -16.9732    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8873  -16.5606    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1788  -16.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4701  -17.2724    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3040  -15.8486    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6018  -17.7982    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3202  -19.0312    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6050  -19.4446    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8882  -19.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8914  -18.2047    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6037  -20.2681    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9029  -20.7036    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9337  -21.5275    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2339  -21.9630    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4947  -21.5739    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5189  -20.7448    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1816  -20.3132    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3163  -18.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1960  -22.0084    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9022  -22.4185    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7715  -22.7158    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6279  -21.3054    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.0986  -18.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6344  -19.9410    0.0000 C   0  0  0  0  0  0           0  0  0
 18 30  2  0     0  0
  2  3  1  0     0  0
 30 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  4  5  1  0     0  0
 20 23  1  0     0  0
  8 12  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
  8  1  1  6     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 27 31  1  0     0  0
 14 16  2  0     0  0
 31 32  1  0     0  0
  1  6  1  0     0  0
 31 33  1  0     0  0
 14 17  2  0     0  0
 31 34  1  0     0  0
  7  9  2  0     0  0
  3 35  1  1     0  0
 13 18  1  0     0  0
  5 36  1  1     0  0
M  END

><pIC50 value against TTDC00104>
8.2518119729938

><pIC50 value against TTDC00076>
8.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

  SciTegic12011113542D

 29 32  0  0  0  0            999 V2000
    2.7910   -1.6138    0.0000 C   0  0
    2.0157   -1.8960    0.0000 N   0  0
    1.3838   -1.3657    0.0000 C   0  0
    1.5270   -0.5532    0.0000 C   0  0
    2.3023   -0.2711    0.0000 C   0  0
    2.9343   -0.8014    0.0000 N   0  0
    3.4230   -2.1441    0.0000 O   0  0
    0.6085   -1.6479    0.0000 O   0  0
    2.4455    0.5414    0.0000 O   0  0
    0.7020   -0.5532    0.0000 C   0  0
    0.2895   -1.2677    0.0000 C   0  0
   -0.5355   -1.2677    0.0000 C   0  0
   -0.9480   -0.5532    0.0000 C   0  0
   -0.5355    0.1612    0.0000 C   0  0
    0.2895    0.1612    0.0000 C   0  0
   -1.7730   -0.5532    0.0000 O   0  0
   -2.1855   -1.2677    0.0000 C   0  0
   -1.7730   -1.9822    0.0000 C   0  0
   -2.1855   -2.6966    0.0000 C   0  0
   -3.0105   -2.6966    0.0000 C   0  0
   -3.4230   -1.9822    0.0000 C   0  0
   -3.0105   -1.2677    0.0000 C   0  0
    1.3838    0.2592    0.0000 N   0  0
    0.6085    0.5414    0.0000 C   0  0
    0.4653    1.3539    0.0000 C   0  0
    1.0972    1.8842    0.0000 N   0  0
    1.8725    1.6020    0.0000 C   0  0
    2.0157    0.7895    0.0000 C   0  0
    0.9540    2.6966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
8.0268721464003

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00076>
8.06048074738138

$$$$

          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 TTDC00076>
7.79588001734407

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.2694   -7.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9831   -9.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6995   -8.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966   -7.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9788   -6.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920   -6.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5583   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1163   -5.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956   -4.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858   -5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -6.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405   -7.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -7.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8277   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5442   -5.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2564   -4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2533   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5320   -3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8228   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9654   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6822   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00076>
6.03151705144607

$$$$

  SciTegic05061116452D

 20 21  0  0  0  0            999 V2000
    9.8260  -10.7545    0.0000 O   0  0
   10.5419  -11.1647    0.0000 C   0  0
   10.5402  -11.9870    0.0000 C   0  0
   11.2553  -12.3971    0.0000 C   0  0
   11.9694  -11.9821    0.0000 C   0  0
   11.9639  -11.1529    0.0000 C   0  0
   11.2483  -10.7465    0.0000 C   0  0
   12.6858  -12.3914    0.0000 S   0  0
   13.3983  -11.9754    0.0000 C   0  0
   14.1148  -12.3846    0.0000 C   0  0
   14.5309  -13.0944    0.0000 S   0  0
   14.9401  -12.3780    0.0000 C   0  0
   12.2733  -13.1058    0.0000 O   0  0
   13.0983  -13.1058    0.0000 O   0  0
    9.1129  -11.1695    0.0000 S   0  0
    8.3970  -10.7593    0.0000 C   0  0
    8.6939  -11.8811    0.0000 O   0  0
    9.5190  -11.8811    0.0000 O   0  0
    7.6839  -11.1743    0.0000 C   0  0
    6.9680  -10.7642    0.0000 C   0  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 10 12  1  0
  8 13  2  0
  8 14  2  0
  1 15  1  0
  1  2  1  0
 15 16  1  0
  2  3  2  0
 15 17  2  0
  3  4  1  0
 15 18  2  0
  4  5  2  0
 16 19  1  0
  5  6  1  0
 19 20  1  0
M  END

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00076>
5.20760831050175

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDC00076>
9.10790539730952

$$$$

          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 TTDC00076>
8.92081875395237

$$$$

  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 TTDC00076>


$$$$

          11280715472D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    7.1417   -1.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8542   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.4250    0.0000 N   0  3  0  0  0  0           0  0  0
    6.1000   -2.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5500   -3.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.9042    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7750   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.8792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -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  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9 20  1  0     0  0
 10  1  1  0     0  0
 11 23  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 29  1  0     0  0
 27 10  2  0     0  0
 28 10  1  0     0  0
 29 33  1  0     0  0
 30 26  1  0     0  0
 31 38  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 35  2  0     0  0
 38 36  1  0     0  0
 32 29  2  0     0  0
  9 21  1  0     0  0
  6  5  1  0     0  0
 11 22  1  0     0  0
 37 31  1  0     0  0
M  CHG  2   7   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00076>
7.24412514432751

$$$$

  SciTegic12011113542D

 32 36  0  0  0  0            999 V2000
    0.2818    2.1924    0.0000 C   0  0
    0.9138    1.6621    0.0000 N   0  0
    0.7706    0.8496    0.0000 C   0  0
   -0.0047    0.5675    0.0000 C   0  0
   -0.6367    1.0978    0.0000 C   0  0
   -0.4934    1.9102    0.0000 N   0  0
    0.4251    3.0049    0.0000 O   0  0
    1.4026    0.3193    0.0000 O   0  0
   -1.4119    0.8156    0.0000 O   0  0
    0.4078   -0.1470    0.0000 C   0  0
    1.2328   -0.1470    0.0000 C   0  0
    1.6453   -0.8615    0.0000 C   0  0
    1.2328   -1.5759    0.0000 C   0  0
    0.4078   -1.5759    0.0000 C   0  0
   -0.0047   -0.8615    0.0000 C   0  0
    1.6453   -2.2904    0.0000 O   0  0
    2.4703   -2.2904    0.0000 C   0  0
    2.8828   -1.5759    0.0000 C   0  0
    3.7078   -1.5759    0.0000 C   0  0
    4.1203   -2.2904    0.0000 C   0  0
    3.7078   -3.0049    0.0000 C   0  0
    2.8828   -3.0049    0.0000 C   0  0
   -0.6367    0.0372    0.0000 N   0  0
   -0.4934   -0.7753    0.0000 C   0  0
   -1.1254   -1.3056    0.0000 C   0  0
   -1.9006   -1.0234    0.0000 N   0  0
   -2.0439   -0.2110    0.0000 C   0  0
   -1.4119    0.3193    0.0000 C   0  0
   -2.5326   -1.5537    0.0000 C   0  0
   -3.3079   -1.2716    0.0000 C   0  0
   -4.1203   -1.4148    0.0000 C   0  0
   -3.8382   -0.6396    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 30 31  1  0
 31 32  1  0
 30 32  1  0
 29 30  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
8.2839966563652

$$$$

  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 TTDC00076>
7.55752023093555

$$$$

          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 TTDC00076>
7.43179827593301

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 31  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
    6.7667   -3.4042    0.0000 C   0  0  3  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
    7.0292   -4.1917    0.0000 C   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
    5.6750   -4.6417    0.0000 C   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
    3.7125   -3.2917    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
    5.4167   -3.8625    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
    0.4375   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5292   -2.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2292   -2.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9625   -3.1000    0.0000 F   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
    7.8375   -4.3542    0.0000 C   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
    7.5417   -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  8  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 17  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  6  1  0     0  0
 16  2  1  0     0  0
 17 13  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 16  1  0     0  0
  4 24  1  1     0  0
 25 19  1  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28 27  1  0     0  0
 29 28  2  0     0  0
 14 10  2  0     0  0
 23 15  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.59894427422816

><pIC50 value against TTDC00076>
5.67202837637699

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.5700  -23.9668    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2845  -24.3793    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5700  -23.1418    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2845  -25.2043    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9989  -25.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5700  -25.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9989  -23.9668    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8554  -24.3793    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1410  -23.9668    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9989  -23.1418    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7134  -24.3793    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4214  -24.7872    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4193  -25.6054    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1265  -26.0132    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8347  -25.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8314  -24.7827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1236  -24.3785    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3012  -25.0940    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1325  -23.6687    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7134  -22.7293    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4263  -23.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1404  -22.7349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1408  -21.9090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4213  -21.4966    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7102  -21.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5502  -26.0149    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5519  -26.8399    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9941  -21.5011    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
6.98716277529483

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.3000   -1.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0167   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8625   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  4  3  1  6     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  1  7  1  1     0  0
  8 15  2  0     0  0
  9 19  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  9  2  0     0  0
 17  3  2  0     0  0
 18  6  2  0     0  0
 19 23  1  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24  6  1  0     0  0
 25 29  2  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 11  2  0     0  0
 32 12  2  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 36  2  0     0  0
 36 32  1  0     0  0
 14 13  1  0     0  0
 25 30  1  0     0  0
 11  8  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.95428594105913

><pIC50 value against TTDC00076>
6.11520463605102

$$$$

  SciTegic12011113542D

 42 47  0  0  0  0            999 V2000
   -0.0391    2.3579    0.0000 C   0  0
    0.7734    2.2146    0.0000 N   0  0
    1.0556    1.4394    0.0000 C   0  0
    0.5253    0.8074    0.0000 C   0  0
   -0.2872    0.9507    0.0000 C   0  0
   -0.5694    1.7259    0.0000 N   0  0
   -0.3212    3.1331    0.0000 O   0  0
    1.8680    1.2961    0.0000 O   0  0
   -0.8175    0.3187    0.0000 O   0  0
    0.1548   -0.2040    0.0000 N   0  0
   -0.6625   -0.2826    0.0000 C   0  0
   -1.1101   -0.9756    0.0000 C   0  0
   -0.8509   -1.7540    0.0000 N   0  0
   -0.0773   -2.0309    0.0000 C   0  0
    0.6372   -1.6184    0.0000 C   0  0
    0.7381   -0.7874    0.0000 C   0  0
   -1.4343   -2.3373    0.0000 C   0  0
   -1.2343   -3.1331    0.0000 O   0  0
   -3.5659   -2.1635    0.0000 C   0  0
   -3.3424   -1.3528    0.0000 C   0  0
   -2.5181   -1.3528    0.0000 C   0  0
   -2.2321   -2.1102    0.0000 C   0  0
   -2.8796   -2.6214    0.0000 S   0  0
   -3.9175   -0.7777    0.0000 C   0  0
   -4.7180   -0.9823    0.0000 C   0  0
   -4.9451   -1.7801    0.0000 C   0  0
   -4.3617   -2.3634    0.0000 C   0  0
   -5.7409   -1.9800    0.0000 F   0  0
   -2.0602   -0.6501    0.0000 Cl  0  0
    1.4541    0.2712    0.0000 C   0  0
    2.1685    0.6837    0.0000 C   0  0
    2.8830    0.2712    0.0000 C   0  0
    2.8830   -0.5538    0.0000 C   0  0
    2.1685   -0.9663    0.0000 C   0  0
    1.4541   -0.5538    0.0000 C   0  0
    3.5975   -0.9663    0.0000 O   0  0
    4.3120   -0.5538    0.0000 C   0  0
    4.3120    0.2712    0.0000 C   0  0
    5.0264    0.6837    0.0000 C   0  0
    5.7409    0.2712    0.0000 C   0  0
    5.7409   -0.5538    0.0000 C   0  0
    5.0264   -0.9663    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 19 27  2  0
 20 24  2  0
 17 22  1  0
 26 28  1  0
 21 29  1  0
 13 17  1  0
  4 10  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 37 42  2  0
 36 37  1  0
 33 36  1  0
  4 30  1  0
M  END

><pIC50 value against TTDC00104>
6.51144928349956

><pIC50 value against TTDC00076>
6.6675615400844

$$$$

          11280715052D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.26760624017703

><pIC50 value against TTDC00076>
9.16749108729376

$$$$

  SciTegic01311317052D

 30 32  0  0  0  0            999 V2000
   -0.6869   -6.9340    0.0000 C   0  0
    0.0313   -6.5078    0.0000 S   0  0
    0.7483   -6.0818    0.0000 C   0  0
    0.4534   -7.2277    0.0000 O   0  0
   -0.3945   -5.7878    0.0000 O   0  0
    1.4598   -6.4937    0.0000 C   0  0
    2.1764   -6.0849    0.0000 C   0  0
    2.1776   -5.2572    0.0000 C   0  0
    1.4606   -4.8444    0.0000 C   0  0
    0.7512   -5.2554    0.0000 C   0  0
    2.8943   -4.8383    0.0000 O   0  0
    3.6156   -5.2466    0.0000 C   0  0
    3.6182   -6.0704    0.0000 C   0  0
    4.3304   -6.4827    0.0000 C   0  0
    5.0440   -6.0720    0.0000 C   0  0
    5.0410   -5.2489    0.0000 C   0  0
    4.3243   -4.8361    0.0000 C   0  0
    5.7740   -6.4834    0.0000 O   0  0
    6.4821   -6.0635    0.0000 C   0  0
   -1.4094   -6.5262    0.0000 C   0  0
   -0.5562   -7.7490    0.0000 C   0  0
   -1.1134   -8.3574    0.0000 C   0  0
   -2.1761   -6.8370    0.0000 N   0  0
   -1.9314   -8.3033    0.0000 C   0  0
   -2.4092   -7.6211    0.0000 C   0  0
   -1.3665   -5.7003    0.0000 O   0  0
    7.1999   -5.6370    0.0000 F   0  0
    6.0581   -5.3464    0.0000 F   0  0
    6.9062   -6.7789    0.0000 F   0  0
   -2.7947   -6.2883    0.0000 O   0  0
  2  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 15 18  1  0
  2  5  2  0
 18 19  1  0
  9 10  2  0
 20  1  1  0
 10  3  1  0
  1 21  1  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 20 23  1  0
 22 24  1  0
  3  6  2  0
 23 25  1  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 20 26  2  0
 12 13  2  0
 19 27  1  0
  6  7  1  0
 19 28  1  0
 13 14  1  0
 19 29  1  0
 23 30  1  0
M  END

><pIC50 value against TTDC00104>
7.22621355501881

><pIC50 value against TTDC00076>
7.6675615400844

$$$$

          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 TTDC00076>
6.04239271293991

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00076>
7.13076828026902

$$$$

          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 TTDC00076>
6.69250396208679

$$$$

          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
    4.4750   -2.5292    0.0000 O   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
    3.0250   -2.5625    0.0000 C   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
   -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
    5.8792   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.1500    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 19  2  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 23  2  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
  6 21  1  6     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 10  1  0     0  0
 29 28  2  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 26  2  0     0  0
 33 32  1  0     0  0
  2 34  1  1     0  0
  5  8  1  0     0  0
 27 33  2  0     0  0
 18 12  1  0     0  0
 30 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00076>
5.96457026181545

$$$$

          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 TTDC00076>
8.36653154442041

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   -3.1345  -13.0045    0.0000 C   0  0
   -3.8507  -13.4159    0.0000 C   0  0
   -3.8525  -14.2373    0.0000 C   0  0
   -3.1398  -14.6535    0.0000 N   0  0
   -2.4236  -14.2421    0.0000 C   0  0
   -2.4201  -13.4144    0.0000 C   0  0
   -2.4202  -12.5918    0.0000 S   0  0
   -2.0078  -11.8772    0.0000 O   0  0
   -2.8328  -11.8774    0.0000 O   0  0
   -1.7056  -13.0041    0.0000 C   0  0
   -1.7068  -13.8315    0.0000 C   0  0
   -0.9919  -14.2444    0.0000 C   0  0
   -0.2755  -13.8310    0.0000 C   0  0
   -0.2784  -13.0005    0.0000 C   0  0
   -0.9937  -12.5914    0.0000 C   0  0
    0.4396  -14.2424    0.0000 O   0  0
   -3.8491  -12.5921    0.0000 C   0  0
   -3.8493  -11.7671    0.0000 O   0  0
   -4.5635  -13.0048    0.0000 N   0  0
   -5.2781  -12.5925    0.0000 O   0  0
    1.1534  -13.8288    0.0000 C   0  0
    1.8652  -14.2406    0.0000 C   0  0
    1.8575  -12.5906    0.0000 C   0  0
    1.1472  -13.0059    0.0000 C   0  0
    2.5747  -12.9999    0.0000 C   0  0
    2.5814  -13.8237    0.0000 C   0  0
    3.2865  -12.5827    0.0000 C   0  0
    4.0036  -12.9905    0.0000 F   0  0
    3.2811  -11.7577    0.0000 F   0  0
    3.9958  -12.1625    0.0000 F   0  0
   -3.1427  -15.4785    0.0000 C   0  0
   -2.4297  -15.8935    0.0000 C   0  0
   -2.4326  -16.7185    0.0000 N   0  0
   -3.1490  -17.1255    0.0000 C   0  0
   -3.1539  -17.9469    0.0000 C   0  0
   -2.4427  -18.3658    0.0000 O   0  0
   -1.7250  -17.9571    0.0000 C   0  0
   -1.7184  -17.1295    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
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  1  0
 33 34  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00076>
10

$$$$

          11280715362D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    5.4917   -6.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0917   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -5.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0292   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -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  8  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11 19  1  0     0  0
 12 11  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  2  0     0  0
 16  7  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 23  1  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 10  1  0     0  0
 25 15  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 24  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
 19 22  2  0     0  0
  5 15  1  0     0  0
 29 25  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00076>
6.45593195564972

$$$$

          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 TTDC00076>
8.04095860767891

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.3229  -17.0027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3204  -17.8214    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5983  -18.2396    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1129  -17.8314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1084  -17.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6043  -16.5976    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8206  -16.5929    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5575  -17.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2581  -16.5862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2240  -15.7373    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5318  -15.3687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8314  -15.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0372  -18.2328    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.4486  -17.5161    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6212  -18.9496    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7494  -18.6488    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4662  -18.2328    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1784  -18.6488    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4662  -17.4100    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7494  -19.4716    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4662  -19.8876    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1717  -21.1940    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9541  -20.9281    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9156  -21.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0907  -21.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8498  -21.1763    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0641  -20.9155    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6769  -22.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0872  -23.4094    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9157  -23.4178    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3295  -22.7001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4662  -20.7102    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9208  -15.2997    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6481  -15.6842    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  2 13  1  0     0  0
 13 14  2  0     0  0
 13 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 22 23  2  0     0  0
 22 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 25 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 24 31  2  0     0  0
 22 32  1  0     0  0
 26 32  1  0     0  0
 21 32  1  0     0  0
 10 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.13076828026902

><pIC50 value against TTDC00076>
9.01772876696043

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.3767507096021

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

  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 TTDC00076>
9.22184874961636

$$$$

          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 TTDC00076>
8.3767507096021

$$$$

          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 TTDC00076>
8.39794000867204

$$$$

          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 TTDC00076>
7.79588001734407

$$$$

          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 TTDC00076>
7.45593195564972

$$$$

          11280714442D 1   1.00000     0.00000     0

 35 38  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
    4.4750   -2.5292    0.0000 O   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
    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
   -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
    5.3292    1.1333    0.0000 O   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
    6.1542    1.2125    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
  6 21  1  6     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27 22  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  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
  2 35  1  1     0  0
  5  8  1  0     0  0
 28 34  2  0     0  0
 12 19  2  0     0  0
 22 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    8.8175  -14.5798    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8175  -15.4101    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5328  -15.8230    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2524  -15.4101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2524  -14.5798    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5328  -14.1623    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5316  -13.3365    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9680  -14.1675    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6828  -14.5812    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3914  -14.9927    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0969  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2742  -15.2988    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3866  -15.8131    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0945  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8061  -15.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8054  -14.9928    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0970  -14.5852    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1014  -14.1685    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5208  -16.2301    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2363  -15.8181    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9470  -16.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6621  -15.8219    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6635  -14.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9438  -14.5817    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2316  -14.9954    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3785  -14.5821    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.9689  -13.3418    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1024  -15.8230    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 10  1  0     0  0
  1  6  1  0     0  0
  1 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  4  5  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 10 13  2  0     0  0
  8 27  1  0     0  0
  2 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.17783192063198

><pIC50 value against TTDC00076>
7.45717457304082

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2802   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00076>
7.2839966563652

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -2.0375   -5.3833    0.0000 O   0  0
   -1.2125   -5.3875    0.0000 S   0  0
   -1.6214   -4.6709    0.0000 O   0  0
   -1.2017   -6.2123    0.0000 C   0  0
   -1.8596   -6.7069    0.0000 C   0  0
   -1.5960   -7.4878    0.0000 C   0  0
   -0.7733   -7.4788    0.0000 C   0  0
   -0.5260   -6.6885    0.0000 S   0  0
   -0.2767   -8.1404    0.0000 C   0  0
    0.2137   -8.8005    0.0000 C   0  0
    0.6313   -9.5141    0.0000 C   0  0
    0.2262  -10.2307    0.0000 C   0  0
    0.6421  -10.9405    0.0000 C   0  0
    1.4686  -10.9356    0.0000 C   0  0
    1.8776  -10.2171    0.0000 C   0  0
    1.4562   -9.5053    0.0000 C   0  0
    1.8882  -11.6435    0.0000 C   0  0
   -0.5007   -4.9695    0.0000 N   0  0
    1.4839  -12.3627    0.0000 C   0  0
    1.9046  -13.0723    0.0000 C   0  0
    1.5003  -13.7915    0.0000 C   0  0
   -0.5068   -4.1445    0.0000 C   0  0  1  0  0  0
    0.2046   -3.7268    0.0000 C   0  0
    0.1985   -2.9018    0.0000 O   0  0
    0.9221   -4.1340    0.0000 N   0  0
    0.9282   -4.9589    0.0000 O   0  0
   -1.2243   -3.7373    0.0000 C   0  0
   -1.2304   -2.9123    0.0000 C   0  0
   -0.5207   -2.4973    0.0000 C   0  0
   -0.5265   -1.6731    0.0000 C   0  0
   -1.2445   -1.2651    0.0000 C   0  0
   -1.9583   -1.6873    0.0000 C   0  0
   -1.9490   -2.5102    0.0000 C   0  0
   -1.2517   -0.4401    0.0000 C   0  0
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    0.8794    0.8129    0.0000 C   0  0
    0.1564    1.2189    0.0000 C   0  0
   -0.5510    0.7985    0.0000 C   0  0
   -1.9698   -0.0339    0.0000 O   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
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 22 23  1  0
 35 36  2  0
 13 14  1  0
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 23 24  2  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 23 25  1  0
 39 40  2  0
 40 35  1  0
 15 16  1  0
 34 41  2  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00076>
7.30102999566398

$$$$

          05270816392D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    5.1073    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1073   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3947   -0.4104    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6823   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6823    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3947    1.2395    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8236    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8259    2.0582    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5421    2.4665    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5446    3.2915    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2560    2.0540    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8218   -0.4156    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9660    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2522    0.8166    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9679    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2546   -0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9678   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  2  0     0  0
  8  9  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
  3  4  1  0     0  0
  9 11  1  0     0  0
  4  5  2  0     0  0
  2 12  2  0     0  0
  5  6  1  0     0  0
  5 13  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 11 15  1  0     0  0
  1  2  1  0     0  0
 14 16  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
  4 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
5.85078088734462

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    1.7000   -0.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9917   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4500   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -0.9625    0.0000 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 18  1  0     0  0
 16 15  1  0     0  0
 17 12  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
  4 20  1  1     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 17 10  1  0     0  0
 11 15  2  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

          11280714572D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    1.5667   -3.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2792   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7125   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1417   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -5.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7125   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 24  1  0     0  0
 16 19  2  0     0  0
 17 14  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 31  1  0     0  0
 21 30  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
 29  8  1  0     0  0
 30 11  1  0     0  0
 31 21  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
  3 40  1  6     0  0
 18 16  1  0     0  0
 15 23  2  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    0.7583   -7.7666    0.0000 C   0  0
    0.7583   -8.5916    0.0000 C   0  0
    1.4703   -9.0000    0.0000 O   0  0
    2.1823   -8.5916    0.0000 C   0  0
    2.1823   -7.7666    0.0000 C   0  0
    1.4703   -7.3500    0.0000 C   0  0
    0.7309   -6.9639    0.0000 C   0  0
    0.0351   -7.4072    0.0000 N   0  0
    0.6950   -6.1397    0.0000 O   0  0
   -0.6967   -7.0261    0.0000 O   0  0
    2.1791   -6.9333    0.0000 S   0  0
    2.8968   -7.3402    0.0000 C   0  0
    2.5875   -6.2166    0.0000 O   0  0
    1.5916   -6.3458    0.0000 O   0  0
    2.8995   -8.1636    0.0000 C   0  0
    3.6163   -8.5704    0.0000 C   0  0
    4.3285   -8.1522    0.0000 C   0  0
    4.3194   -7.3230    0.0000 C   0  0
    3.6020   -6.9199    0.0000 C   0  0
    5.0467   -8.5582    0.0000 O   0  0
    5.7574   -8.1391    0.0000 C   0  0
    6.4756   -8.5451    0.0000 C   0  0
    7.1861   -8.1266    0.0000 C   0  0
    7.9009   -8.5382    0.0000 C   0  0
    7.9907   -9.3579    0.0000 N   0  0
    8.7978   -9.5289    0.0000 C   0  0
    9.2099   -8.8142    0.0000 N   0  0
    8.6575   -8.2016    0.0000 O   0  0
    9.0450  -10.3162    0.0000 C   0  0
    8.4853  -10.9230    0.0000 C   0  0
    8.7320  -11.7094    0.0000 C   0  0
    9.5382  -11.8893    0.0000 C   0  0
   10.0970  -11.2766    0.0000 C   0  0
    9.8472  -10.4926    0.0000 C   0  0
    9.7865  -12.6760    0.0000 O   0  0
   10.5921  -12.8542    0.0000 C   0  0
   10.8405  -13.6409    0.0000 F   0  0
   11.1491  -12.2457    0.0000 F   0  0
   11.3902  -13.0602    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00076>
5.79588001734407

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    8.5689    0.8800    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5676    0.0525    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2805   -0.3605    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9999    0.0529    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9967    0.8840    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2785    1.2928    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2747    2.1177    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9872    2.5335    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5584    2.5269    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8459    2.1110    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6970    2.9515    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4045    1.8219    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5710    3.2459    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1295    2.5202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4170    2.1044    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1256    3.3452    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7006    2.5135    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8497    1.2861    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2792   -1.1854    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2717   -2.0074    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2641   -2.8324    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5429   -3.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5351   -4.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2462   -4.4791    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9668   -4.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9712   -3.2460    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2398   -5.3041    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 10 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 15 17  1  0     0  0
 10 18  1  6     0  0
  7  9  1  0     0  0
  3 19  1  0     0  0
  4  5  1  0     0  0
 19 20  3  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  8 12  2  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
  8 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00076>
7.32790214206428

$$$$

          11280715122D 1   1.00000     0.00000     0

 48 51  0     0  0            999 V2000
    4.7917   -3.1042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0917    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 37  1  0     0  0
 37 39  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 29  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 43 33  1  0     0  0
 44 34  2  0     0  0
 45 31  1  0     0  0
 46 32  2  0     0  0
 47 44  1  0     0  0
 48 46  1  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 47 43  2  0     0  0
 42 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00076>
7.52287874528034

$$$$

  SciTegic01091216402D

 30 32  0  0  0  0            999 V2000
   -1.8264   -2.6291    0.0000 C   0  0
   -1.8276   -3.4565    0.0000 C   0  0
   -1.1128   -3.8694    0.0000 C   0  0
   -0.3963   -3.4560    0.0000 C   0  0
   -0.3992   -2.6255    0.0000 C   0  0
   -1.1146   -2.2164    0.0000 C   0  0
    0.3137   -2.2103    0.0000 O   0  0
    1.0297   -2.6201    0.0000 C   0  0
    1.0295   -3.4428    0.0000 C   0  0
    1.7447   -3.8525    0.0000 C   0  0
    2.4586   -3.4372    0.0000 C   0  0
    2.4528   -2.6080    0.0000 C   0  0
    1.7370   -2.2020    0.0000 C   0  0
    3.1751   -3.8461    0.0000 S   0  0
    3.8875   -3.4300    0.0000 C   0  0
    4.6041   -3.8388    0.0000 C   0  0
    5.0192   -4.5466    0.0000 S   0  0
    5.4280   -3.8300    0.0000 C   0  0
    2.7583   -4.5583    0.0000 O   0  0
    3.5833   -4.5583    0.0000 O   0  0
   -2.5424   -3.8684    0.0000 N   0  0
   -3.2565   -3.4554    0.0000 C   0  0
   -3.9713   -3.8673    0.0000 C   0  0  1  0  0  0
   -3.2559   -2.6304    0.0000 O   0  0
   -4.6855   -3.4542    0.0000 N   0  0
   -3.9720   -4.6923    0.0000 C   0  0
   -4.6868   -5.1042    0.0000 C   0  0
   -4.6874   -5.9292    0.0000 C   0  0
   -5.4022   -6.3412    0.0000 C   0  0
   -5.4029   -7.1662    0.0000 N   0  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  7  8  1  0
  8  9  2  0
 14 19  2  0
  4  5  1  0
 14 20  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 23 26  1  6
 12 13  2  0
 26 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00076>
5.79588001734407

$$$$

          08180812482D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.7727   -8.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7713   -8.8989    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4844   -9.3118    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2037   -8.8984    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2006   -8.0673    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4824   -7.6585    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4829  -10.1368    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1967  -10.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1911  -11.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9041  -11.7864    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6203  -11.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6190  -10.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9054  -10.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4785   -6.8335    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1910   -6.4177    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7621   -6.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0496   -6.8402    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9010   -5.9997    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6083   -7.1294    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7749   -5.7053    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3345  -11.7878    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3332   -6.4310    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6206   -6.8468    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3293   -5.6060    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9043   -6.4377    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0535   -7.6652    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6190   -6.4060    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8938   -5.1747    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 11 21  1  0     0  0
  2  3  1  0     0  0
 17 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 17 26  1  6     0  0
 12 13  2  0     0  0
 18 27  1  0     0  0
 13  8  1  0     0  0
 18 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.97592501269257

><pIC50 value against TTDC00076>
6.61439372640169

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.5225   -2.5483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5237   -3.3765    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8081   -3.7897    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0910   -3.3760    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0939   -2.5447    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8099   -2.1351    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2378   -2.1356    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8124   -1.3093    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3802   -2.1291    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6635   -2.5393    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.9509   -2.9486    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2527   -1.8229    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0709   -3.2575    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9520   -3.7716    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2402   -4.1810    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4717   -3.7685    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4674   -2.9424    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2450   -2.5367    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1882   -4.1789    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1910   -5.0047    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4774   -5.4141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4798   -6.2391    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1969   -6.6504    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9130   -6.2306    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9070   -5.4070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2009   -7.4762    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  1  2  2  0     0  0
 11 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  8  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  5  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 10 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.77728352885242

><pIC50 value against TTDC00076>
7.33913452199613

$$$$

          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 TTDC00076>
7.09691001300806

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    9.8792   -8.7500    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4792   -8.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8917   -8.3250    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4042   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0667   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -8.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8750   -9.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0167   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4125   -9.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9292   -8.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4917   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0750   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -8.7417    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  8  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15  7  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 14  1  0     0  0
 21  7  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  2  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 19 14  2  0     0  0
  5 13  1  0     0  0
 30 29  1  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00076>
6.74472749489669

$$$$

          11280715182D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    0.5042   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0958   -2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3958   -3.3750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5208   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208   -1.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -4.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9458   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -4.1917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2583   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  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  6  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 16  2  0     0  0
 30 16  1  0     0  0
 31 15  2  0     0  0
 32 15  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 30  2  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 29  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 36  1  0     0  0
 20 22  1  0     0  0
 44 39  2  0     0  0
 42 37  2  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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
    5.7792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.3667    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
    3.6917   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00076>
7.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    1.5917   -0.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -1.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9750   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 26  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 31  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 17 19  2  0     0  0
  4  6  1  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

  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 TTDC00076>
8.82390874094432

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   12.6460   -7.2207    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6485   -8.0395    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3706   -8.4576    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0818   -8.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0774   -7.2223    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3648   -6.8156    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9317   -8.4509    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5203   -7.7341    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3477   -9.1676    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2195   -8.8668    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5028   -8.4509    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7906   -8.8668    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5028   -7.6281    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2195   -9.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5028  -10.1056    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7972  -11.4119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0148  -11.1462    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0533  -12.1997    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8782  -12.1909    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1191  -11.3943    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9048  -11.1336    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2921  -12.9120    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8818  -13.6275    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0532  -13.6358    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6394  -12.9181    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5028  -10.9282    0.0000 N   0  0  3  0  0  0           0  0  0
   14.7877   -6.8072    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5024   -7.2150    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5019   -8.0371    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2157   -8.4447    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9270   -8.0295    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9201   -7.2026    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2059   -6.7987    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6423   -8.4363    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6476   -9.2591    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4667   -9.2562    0.0000 F   0  0  0  0  0  0           0  0  0
   16.8212   -9.2562    0.0000 F   0  0  0  0  0  0           0  0  0
   17.6395  -10.0790    0.0000 F   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
 10 14  1  0     0  0
 14 15  1  0     0  0
 16 17  2  0     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 19 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 18 25  2  0     0  0
 16 26  1  0     0  0
 20 26  1  0     0  0
 15 26  1  0     0  0
  5 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
  4  5  1  0     0  0
 30 31  2  0     0  0
  5  6  2  0     0  0
 31 32  1  0     0  0
  6  1  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  2  7  1  0     0  0
 31 34  1  0     0  0
  7  8  2  0     0  0
 34 35  1  0     0  0
  7  9  2  0     0  0
 35 36  1  0     0  0
  7 10  1  0     0  0
 35 37  1  0     0  0
 10 11  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715142D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
    4.3667   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    5.0792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00076>
5.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    4.7917   -2.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -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 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20 25  2  0     0  0
 21  7  2  0     0  0
 22  6  1  0     0  0
 23 13  2  0     0  0
 24  7  1  0     0  0
 25 30  1  0     0  0
 26  1  1  0     0  0
 27 29  2  0     0  0
 28 13  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 14  1  0     0  0
 37 20  1  0     0  0
 38 16  1  0     0  0
 39 27  1  0     0  0
 40 33  1  0     0  0
 41 33  2  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  2  0     0  0
 45 37  2  0     0  0
 46 44  1  0     0  0
 47 39  2  0     0  0
 48 43  1  0     0  0
 49 42  2  0     0  0
 50 41  1  0     0  0
 51 40  2  0     0  0
 52 48  2  0     0  0
 53 50  2  0     0  0
 53 51  1  0     0  0
 27 20  1  0     0  0
 16  8  1  0     0  0
 52 49  1  0     0  0
 47 45  1  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00076>
7.25963731050576

$$$$

          01220811382D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   13.1409    3.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1397    2.8585    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8541    2.4459    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5701    2.8589    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5672    3.6890    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8523    4.1056    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2797    4.1079    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9953    3.6944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4253    2.4468    0.0000 S   0  0  3  0  0  0           0  0  0
   11.7056    2.0405    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8339    1.7306    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0185    3.1639    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6584    1.7263    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0669    1.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4179    1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5934    1.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1774    0.3111    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1848    1.7392    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3529    0.3154    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8913    1.0058    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2970    0.2889    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1207    0.2842    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5375    0.9967    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1245    1.7153    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3022    1.7164    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3620    0.9935    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 11 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  2  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  9 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00076>
6.48148606012211

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   11.0832   -8.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4699   -8.6668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6490   -9.4687    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375   -9.7247    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0489   -9.1642    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8656   -8.3600    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6895   -8.4141    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0791   -8.9701    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2987   -8.7174    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6883   -9.2734    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1195   -7.9131    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2583   -9.7744    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0451  -10.0272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6896  -11.4739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8616  -11.4274    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1310  -12.1695    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9281  -11.9538    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9727  -11.1344    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6708  -10.6793    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5051  -12.5409    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2948  -13.3293    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4893  -13.5490    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9124  -12.9607    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2243  -10.8359    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8459   -9.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6404   -9.6558    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4355   -9.8994    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6248  -10.7008    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4103  -10.9405    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0159  -10.3801    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8257   -9.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0386   -9.3353    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8115  -10.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0030  -11.4223    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 16 23  2  0     0  0
 14 24  1  0     0  0
 18 24  1  0     0  0
 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
 26 27  1  0     0  0
  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
  2  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00076>
9.09691001300806

$$$$

  CDK    9/16/09,10:8

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.9096   -9.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096  -10.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765  -10.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -9.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -9.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -9.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -8.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -7.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628  -10.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640  -11.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804  -11.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835  -12.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717  -13.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550  -12.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501  -11.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735  -14.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915  -14.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962  -15.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835  -15.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647  -15.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637  -14.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -9.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -9.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -9.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363  -10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477  -10.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342  -11.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190  -11.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174  -10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 18  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4 11  1  1  0  0  0 
 22 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
 11 12  2  0  0  0  0 
  1 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  1  6  1  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.49349496759513

><pIC50 value against TTDC00076>
5.72676716595695

$$$$

  SciTegic12011113542D

 38 42  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
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   -1.8605    2.9184    0.0000 C   0  0
   -1.0396    3.0005    0.0000 C   0  0
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   -3.0207    2.0843    0.0000 Br  0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 33 38  2  0
 32 33  1  0
 29 32  1  0
  4 26  1  0
M  END

><pIC50 value against TTDC00104>
6.57186520597121

><pIC50 value against TTDC00076>
6.54975089168064

$$$$

          08180812482D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   13.4001  -16.2754    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3987  -17.1030    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1118  -17.5158    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8311  -17.1024    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8280  -16.2714    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1098  -15.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1103  -18.3408    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8241  -18.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8185  -19.5769    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5314  -19.9905    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2476  -19.5791    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2463  -18.7498    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5327  -18.3399    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1059  -15.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8184  -14.6217    0.0000 S   0  0  3  0  0  0           0  0  0
   13.3895  -14.6284    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6770  -15.0442    0.0000 C   0  0  1  0  0  0           0  0  0
   15.5283  -14.2037    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2356  -15.3334    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4023  -13.9094    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9606  -14.6350    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2480  -15.0509    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9568  -13.8100    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5317  -14.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6809  -15.8692    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9619  -19.9918    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6687  -20.4003    0.0000 F   0  0  0  0  0  0           0  0  0
   17.3747  -19.2775    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5566  -20.7103    0.0000 F   0  0  0  0  0  0           0  0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 17 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 17 25  1  6     0  0
  6  1  1  0     0  0
 11 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 26 28  1  0     0  0
  1  2  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.59602203633065

><pIC50 value against TTDC00076>
6.32605800136591

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    2.4250   -0.3792    0.0000 P   0  0  3  0  0  0           0  0  0
    1.0000   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -0.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.7750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.3667    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 12 15  1  1     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00076>
8

$$$$

          11280714442D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    5.4917    3.1958    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6542   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -2.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2292   -1.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    3.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9125   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -2.7542    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  8  1  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  3  1  0     0  0
  8 20  1  1     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 15  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 18  2  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18 19  1  0     0  0
 19  9  1  0     0  0
 20 25  1  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 28  1  0     0  0
 26  1  1  0     0  0
  7 27  1  6     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31  5  1  0     0  0
 32  6  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 19  2  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  3 38  1  1     0  0
 14 33  1  0     0  0
 29 25  2  0     0  0
  6 10  1  0     0  0
 32 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00076>
6.1605219526258

$$$$

          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 TTDC00076>
7.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.7131  -24.7734    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4276  -25.1859    0.0000 C   0  0  1  0  0  0           0  0  0
   13.7131  -23.9484    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4276  -26.0110    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1421  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7131  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1421  -24.7734    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9987  -25.1859    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2841  -24.7734    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1421  -23.9484    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8565  -25.1859    0.0000 S   0  0  3  0  0  0           0  0  0
   16.5645  -25.5939    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625  -26.4120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2696  -26.8199    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9778  -26.4107    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9745  -25.5894    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2669  -25.1853    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4443  -25.9006    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2756  -24.4753    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8565  -23.5359    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5694  -23.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2835  -23.5415    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2839  -22.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5644  -22.3032    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8533  -22.7175    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6933  -26.8217    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6950  -27.6467    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9978  -22.3021    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

  SciTegic10191216022D

 25 25  0  0  0  0            999 V2000
   14.0736   -8.4083    0.0000 C   0  0
   14.0724   -9.2357    0.0000 C   0  0
   14.7872   -9.6485    0.0000 C   0  0
   15.5037   -9.2352    0.0000 C   0  0
   15.5008   -8.4047    0.0000 C   0  0
   14.7854   -7.9955    0.0000 C   0  0
   16.2137   -7.9895    0.0000 O   0  0
   16.9297   -8.3993    0.0000 C   0  0
   13.3576   -9.6476    0.0000 S   0  0
   12.6375  -10.0542    0.0000 O   0  0
   13.7664  -10.3642    0.0000 N   0  0
   12.9506   -8.9300    0.0000 O   0  0
   14.5914  -10.3685    0.0000 O   0  0
   13.3502  -11.0765    0.0000 C   0  0
   12.5252  -11.0722    0.0000 C   0  0
   12.1090  -11.7845    0.0000 N   0  0
   12.1164  -10.3556    0.0000 O   0  0
   11.2840  -11.7802    0.0000 O   0  0
   13.3427  -12.5054    0.0000 C   0  0
   15.0002  -11.0851    0.0000 C   0  0
   15.8251  -11.0894    0.0000 C   0  0
   14.4708  -12.2042    0.0000 C   0  0
   14.5839  -11.7974    0.0000 C   0  0
   13.7590  -11.7931    0.0000 C   0  0
   16.2339  -11.8060    0.0000 C   0  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 14 11  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  2  0
 16 18  1  0
 14 24  1  0
  2  9  1  0
 24 19  1  0
  4  5  1  0
 13 20  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 24 22  1  0
  9 11  1  0
 20 23  1  0
  5  6  2  0
  9 12  2  0
 21 25  1  0
M  END

><pIC50 value against TTDC00104>
6.13667713987954

><pIC50 value against TTDC00076>
6.54363396687096

$$$$

          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 TTDC00076>
7.11918640771921

$$$$

  SciTegic08041117222D

 37 39  0  0  0  0            999 V2000
   22.7917   -3.7083    0.0000 S   0  0
   23.1986   -2.9907    0.0000 O   0  0
   22.3736   -2.9971    0.0000 O   0  0
   22.0829   -4.1250    0.0000 C   0  0
   21.3708   -4.5417    0.0000 C   0  0
   21.3708   -5.3667    0.0000 C   0  0
   22.0829   -5.7750    0.0000 O   0  0
   22.7949   -5.3667    0.0000 C   0  0
   22.7949   -4.5417    0.0000 C   0  0
   21.3625   -3.7125    0.0000 C   0  0
   23.5093   -4.1152    0.0000 C   0  0
   23.5120   -4.9386    0.0000 C   0  0
   24.2288   -5.3454    0.0000 C   0  0
   24.9410   -4.9273    0.0000 C   0  0
   24.9319   -4.0980    0.0000 C   0  0
   24.2145   -3.6950    0.0000 C   0  0
   21.3596   -2.8875    0.0000 O   0  0
   20.6495   -4.1275    0.0000 N   0  0
   19.9336   -3.7176    0.0000 O   0  0
   25.6593   -5.3332    0.0000 O   0  0
   26.3699   -4.9142    0.0000 C   0  0
   27.0881   -5.3201    0.0000 C   0  0
   27.7988   -4.9011    0.0000 C   0  0
   28.5170   -5.3070    0.0000 N   0  0
   29.2277   -4.8880    0.0000 C   0  0
   29.9459   -5.2939    0.0000 C   0  0
   29.2201   -4.0630    0.0000 O   0  0
   29.9506   -6.1177    0.0000 C   0  0
   30.6680   -6.5236    0.0000 C   0  0
   31.3796   -6.1045    0.0000 C   0  0
   31.3694   -5.2753    0.0000 C   0  0
   30.6515   -4.8732    0.0000 C   0  0
   32.0984   -6.5095    0.0000 O   0  0
   32.1070   -7.3345    0.0000 C   0  0
   31.3969   -7.7544    0.0000 F   0  0
   32.8258   -7.7394    0.0000 F   0  0
   32.1000   -8.1583    0.0000 F   0  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDC00076>
5.65757731917779

$$$$

          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 TTDC00076>
8.38721614328026

$$$$

          11280715412D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.0917   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3167    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7542    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1250   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3167   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1292   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  6  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 16  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
  3  6  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00076>
6.7851561519523

$$$$

          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 TTDC00076>
8.38721614328026

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
6.07417242537526

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

  SciTegic05061116452D

 26 28  0  0  0  0            999 V2000
   -2.5639   -2.1389    0.0000 C   0  0
   -2.5650   -2.9661    0.0000 C   0  0
   -1.8508   -3.3790    0.0000 C   0  0
   -1.1349   -2.9656    0.0000 C   0  0
   -1.1376   -2.1355    0.0000 C   0  0
   -1.8525   -1.7262    0.0000 C   0  0
   -0.4246   -1.7206    0.0000 O   0  0
    0.2913   -2.1307    0.0000 C   0  0
    0.2896   -2.9531    0.0000 C   0  0
    1.0046   -3.3631    0.0000 C   0  0
    1.7187   -2.9481    0.0000 C   0  0
    1.7132   -2.1189    0.0000 C   0  0
    0.9976   -1.7126    0.0000 C   0  0
    2.4350   -3.3573    0.0000 S   0  0
    3.1475   -2.9414    0.0000 C   0  0
    3.8640   -3.3506    0.0000 C   0  0
    4.2800   -4.0603    0.0000 S   0  0
    4.6892   -3.3439    0.0000 C   0  0
    2.0226   -4.0717    0.0000 O   0  0
    2.8476   -4.0717    0.0000 O   0  0
   -3.2799   -3.3779    0.0000 O   0  0
   -3.9940   -2.9649    0.0000 S   0  0
   -4.7088   -3.3767    0.0000 C   0  0
   -4.4064   -2.2504    0.0000 O   0  0
   -3.5814   -2.2504    0.0000 O   0  0
   -5.4229   -2.9635    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 14 19  2  0
 14 20  2  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00076>
6.48148606012211

$$$$

  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 TTDC00076>
8.42021640338319

$$$$

  SciTegic11161115462D

 35 37  0  0  0  0            999 V2000
   -3.4470  -20.5461    0.0000 C   0  0
   -4.1632  -20.9576    0.0000 C   0  0
   -4.1650  -21.7790    0.0000 C   0  0
   -3.4523  -22.1952    0.0000 N   0  0
   -2.7361  -21.7837    0.0000 C   0  0
   -2.7326  -20.9561    0.0000 C   0  0
   -2.7327  -20.1335    0.0000 S   0  0
   -2.3203  -19.4189    0.0000 O   0  0
   -3.1453  -19.4191    0.0000 O   0  0
   -2.0181  -20.5458    0.0000 C   0  0
   -2.0193  -21.3732    0.0000 C   0  0
   -1.3044  -21.7860    0.0000 C   0  0
   -0.5880  -21.3727    0.0000 C   0  0
   -0.5909  -20.5422    0.0000 C   0  0
   -1.3062  -20.1330    0.0000 C   0  0
    0.1271  -21.7841    0.0000 O   0  0
   -4.1616  -20.1338    0.0000 C   0  0
   -4.1618  -19.3088    0.0000 O   0  0
   -4.8760  -20.5465    0.0000 N   0  0
   -5.5906  -20.1341    0.0000 O   0  0
    0.8409  -21.3704    0.0000 C   0  0
    1.5527  -21.7823    0.0000 C   0  0
    1.5450  -20.1322    0.0000 C   0  0
    0.8347  -20.5475    0.0000 C   0  0
    2.2622  -20.5415    0.0000 C   0  0
    2.2689  -21.3654    0.0000 C   0  0
    2.9740  -20.1244    0.0000 S   0  0
   -3.4552  -23.0202    0.0000 C   0  0
   -2.7422  -23.4352    0.0000 C   0  0
   -2.7451  -24.2602    0.0000 O   0  0
   -2.0321  -24.6752    0.0000 C   0  0
    3.6911  -20.5322    0.0000 C   0  0
    4.4029  -20.1150    0.0000 F   0  0
    3.6966  -21.3571    0.0000 F   0  0
    4.4000  -20.9417    0.0000 F   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 30 31  1  0
 13 16  1  0
 27 32  1  0
 10  7  1  0
 32 33  1  0
  7  1  1  0
 32 34  1  0
  1  2  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00076>
9.60205999132796

$$$$

          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 TTDC00076>
8.35654732351381

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    4.9542   -5.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -6.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5250   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    1.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  1  6  1  6     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  7 14  2  0     0  0
 27 28  2  0     0  0
 22 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
6.52143350440616

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
   -0.5580    2.3307    0.0000 C   0  0
   -0.8973    1.5787    0.0000 C   0  0
   -1.7182    1.4966    0.0000 C   0  0
   -2.1998    2.1664    0.0000 C   0  0
   -1.8605    2.9184    0.0000 C   0  0
   -1.0396    3.0005    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -3.0207    2.0843    0.0000 S   0  0
   -3.4939    2.7601    0.0000 C   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 25 26  1  0
 21 25  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
6.38615817812393

><pIC50 value against TTDC00076>
7.03151705144607

$$$$

  SciTegic02131210002D

 28 30  0  0  0  0            999 V2000
   26.7875    3.4292    0.0000 O   0  0
   27.2042    2.7125    0.0000 S   0  0
   27.6165    3.4317    0.0000 O   0  0
   23.6486   -0.1833    0.0000 C   0  0
   23.6474   -1.0107    0.0000 C   0  0
   24.3622   -1.4235    0.0000 C   0  0
   25.0787   -1.0102    0.0000 C   0  0
   25.0758   -0.1797    0.0000 C   0  0
   24.3604    0.2295    0.0000 C   0  0
   24.3580    1.0545    0.0000 O   0  0
   25.0712    1.4691    0.0000 C   0  0
   25.7848    1.0563    0.0000 C   0  0
   26.4975    1.4703    0.0000 C   0  0
   26.4955    2.2962    0.0000 C   0  0
   25.7748    2.7063    0.0000 C   0  0
   25.0650    2.2900    0.0000 C   0  0
   27.9244    2.3023    0.0000 N   0  0
   28.6364    2.7190    0.0000 C   0  0  2  0  0  0
   28.5718    3.5368    0.0000 C   0  0
   29.1734    4.1042    0.0000 C   0  0
   29.3236    2.2573    0.0000 C   0  0
   29.9893    3.9910    0.0000 C   0  0
   30.1112    2.5073    0.0000 N   0  0
   30.4046    3.2795    0.0000 C   0  0
   29.2067    1.4406    0.0000 O   0  0
   24.3620   -2.2485    0.0000 Cl  0  0
   30.4484    4.6818    0.0000 C   0  0
   30.6781    1.9080    0.0000 O   0  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
  6 26  1  0
  2  1  2  0
 22 27  1  0
 13 14  2  0
 23 28  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

  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 TTDC00076>
5.9100948885606

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -2.3759    0.0000 C   0  0
    2.1395   -2.6580    0.0000 N   0  0
    1.5075   -2.1277    0.0000 C   0  0
    1.6508   -1.3153    0.0000 C   0  0
    2.4260   -1.0331    0.0000 C   0  0
    3.0580   -1.5634    0.0000 N   0  0
    3.5467   -2.9062    0.0000 O   0  0
    0.7323   -2.4099    0.0000 O   0  0
    2.5693   -0.2206    0.0000 O   0  0
    1.4645   -0.2591    0.0000 N   0  0
    0.6704   -0.0356    0.0000 C   0  0
    0.3409    0.7296    0.0000 C   0  0
    0.7534    1.4441    0.0000 N   0  0
    1.5569    1.5924    0.0000 C   0  0
    2.1755    1.0465    0.0000 C   0  0
    2.1344    0.2225    0.0000 C   0  0
    0.2629    2.1190    0.0000 C   0  0
   -0.5580    2.0368    0.0000 C   0  0
   -0.8973    1.2848    0.0000 C   0  0
   -1.7182    1.2027    0.0000 C   0  0
   -2.1998    1.8726    0.0000 C   0  0
   -1.8605    2.6245    0.0000 C   0  0
   -1.0396    2.7067    0.0000 C   0  0
    0.6022    2.8710    0.0000 O   0  0
   -0.7003    3.4587    0.0000 Cl  0  0
   -0.4157    0.6150    0.0000 Cl  0  0
    0.5783   -1.3153    0.0000 C   0  0
    0.1658   -2.0297    0.0000 C   0  0
   -0.6592   -2.0297    0.0000 C   0  0
   -1.0717   -1.3153    0.0000 C   0  0
   -0.6592   -0.6008    0.0000 C   0  0
    0.1658   -0.6008    0.0000 C   0  0
   -1.8967   -1.3153    0.0000 O   0  0
   -2.3092   -2.0297    0.0000 C   0  0
   -1.8967   -2.7442    0.0000 C   0  0
   -2.3092   -3.4587    0.0000 C   0  0
   -3.1342   -3.4587    0.0000 C   0  0
   -3.5467   -2.7442    0.0000 C   0  0
   -3.1342   -2.0297    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 17 24  2  0
 23 25  1  0
 19 26  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00076>
7.06048074738138

$$$$

          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 TTDC00076>
8.67778070526608

$$$$

          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 TTDC00076>
8.15490195998574

$$$$

          11280715122D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    4.7917   -3.3042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.5167    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 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 40  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 28  1  0     0  0
 40 39  1  0     0  0
 41 30  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 33  2  0     0  0
 45 34  1  0     0  0
 46 37  1  0     0  0
 47 38  2  0     0  0
 48 35  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 44 50  1  0     0  0
 16  7  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
 42 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00076>
7.15490195998574

$$$$

  CDK    9/16/09,9:57

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.1152  -15.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141  -16.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8289  -16.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453  -16.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5425  -15.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271  -14.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -14.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9714  -15.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745  -16.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667  -16.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588  -17.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993  -16.5726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792  -16.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081  -17.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9922  -15.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712  -17.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663  -18.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510  -19.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474  -18.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0559  -18.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4679  -17.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458  -17.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4369  -17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298  -18.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048  -18.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339  -19.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3095  -20.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0466  -20.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269  -20.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484  -19.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765  -20.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188  -18.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  3  0  0  0  0 
 16 21  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 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  1  0  0  0  0 
  2 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
 12 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.17783192063198

><pIC50 value against TTDC00076>
5.25963731050576

$$$$

          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 TTDC00076>
6.58838029403677

$$$$

  SciTegic08041117222D

 37 39  0  0  0  0            999 V2000
    9.8250  -18.0833    0.0000 S   0  0
   10.2319  -17.3657    0.0000 O   0  0
    9.4069  -17.3721    0.0000 O   0  0
    9.1162  -18.5000    0.0000 C   0  0
    8.4042  -18.9167    0.0000 C   0  0
    8.4042  -19.7417    0.0000 C   0  0
    9.1162  -20.1500    0.0000 O   0  0
    9.8282  -19.7417    0.0000 C   0  0
    9.8282  -18.9167    0.0000 C   0  0
    8.3958  -18.0875    0.0000 C   0  0
   10.5427  -18.4902    0.0000 C   0  0
   10.5453  -19.3136    0.0000 C   0  0
   11.2622  -19.7204    0.0000 C   0  0
   11.9744  -19.3023    0.0000 C   0  0
   11.9652  -18.4730    0.0000 C   0  0
   11.2478  -18.0700    0.0000 C   0  0
    8.3929  -17.2625    0.0000 O   0  0
    7.6828  -18.5025    0.0000 N   0  0
    6.9669  -18.0926    0.0000 O   0  0
   12.6926  -19.7082    0.0000 O   0  0
   13.4033  -19.2892    0.0000 C   0  0
   14.1215  -19.6951    0.0000 C   0  0
   14.8321  -19.2761    0.0000 C   0  0
   15.5504  -19.6820    0.0000 C   0  0
   16.2610  -19.2630    0.0000 N   0  0
   16.9792  -19.6689    0.0000 C   0  0
   16.9839  -20.4927    0.0000 C   0  0
   17.7013  -20.8986    0.0000 C   0  0
   18.4130  -20.4795    0.0000 C   0  0
   18.4027  -19.6503    0.0000 C   0  0
   17.6848  -19.2482    0.0000 C   0  0
   19.1317  -20.8845    0.0000 O   0  0
   15.5579  -20.5070    0.0000 O   0  0
   19.1404  -21.7095    0.0000 C   0  0
   18.4303  -22.1294    0.0000 F   0  0
   19.8591  -22.1144    0.0000 F   0  0
   19.1333  -22.5333    0.0000 F   0  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00076>
6.74472749489669

$$$$

          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 TTDC00076>
8.36653154442041

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
   -2.8469  -15.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1324  -15.9366    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8469  -14.6991    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5613  -15.9366    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2758  -15.5241    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4178  -15.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7034  -15.9366    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0111  -15.5241    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7196  -15.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4283  -16.2358    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4057  -14.8120    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7034  -16.7616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4213  -17.1703    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4217  -17.9945    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7067  -18.4079    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0102  -17.9910    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0070  -17.1681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7052  -19.2314    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0045  -19.6669    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0354  -20.4908    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6645  -20.9262    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3930  -20.5371    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4173  -19.7081    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167  -19.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1324  -16.7616    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0943  -20.9717    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8469  -17.1741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5611  -16.7591    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2751  -17.1709    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2756  -17.9968    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5560  -18.4091    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8450  -17.9950    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9895  -18.4102    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.19382002601611

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

  CDK    9/16/09,10:4

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.5918   -2.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -5.2097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -5.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -4.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -5.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -3.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -5.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -4.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -5.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 12 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6 24  2  0  0  0  0 
 24 20  1  0  0  0  0 
  8 11  2  0  0  0  0 
 14 16  1  0  0  0  0 
 25 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12  9  1  1  0  0  0 
 27 28  2  0  0  0  0 
 28  7  1  0  0  0  0 
 13 17  1  0  0  0  0 
  7 29  2  0  0  0  0 
 29 25  1  0  0  0  0 
 13 18  2  0  0  0  0 
 20 26  1  0  0  0  0 
  7  8  1  0  0  0  0 
 25 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
  6  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00076>
5.88605664769316

$$$$

  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
   -1.2629   -1.2072    0.0000 C   0  0  1  0  0  0
   -0.8594   -1.9267    0.0000 C   0  0
   -1.2808   -2.6360    0.0000 O   0  0
   -0.0345   -1.9371    0.0000 N   0  0
    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
   -0.8415   -0.4979    0.0000 C   0  0
   -0.0166   -0.5082    0.0000 C   0  0
   -3.2192   -5.6234    0.0000 C   0  0
   -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 TTDC00076>
7.88605664769316

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    1.8834   -7.0500    0.0000 C   0  0
    1.8834   -7.8750    0.0000 C   0  0
    2.5954   -8.2833    0.0000 O   0  0
    3.3074   -7.8750    0.0000 C   0  0
    3.3074   -7.0500    0.0000 C   0  0
    2.5954   -6.6333    0.0000 C   0  0
    1.8560   -6.2473    0.0000 C   0  0
    1.1601   -6.6905    0.0000 N   0  0
    1.8201   -5.4231    0.0000 O   0  0
    0.4284   -6.3095    0.0000 O   0  0
    3.3042   -6.2167    0.0000 S   0  0
    4.0219   -6.6236    0.0000 C   0  0
    3.7125   -5.5000    0.0000 O   0  0
    2.7167   -5.6292    0.0000 O   0  0
    4.0245   -7.4469    0.0000 C   0  0
    4.7414   -7.8537    0.0000 C   0  0
    5.4536   -7.4356    0.0000 C   0  0
    5.4444   -6.6064    0.0000 C   0  0
    4.7270   -6.2033    0.0000 C   0  0
    6.1718   -7.8415    0.0000 O   0  0
    6.8825   -7.4225    0.0000 C   0  0
    7.6007   -7.8285    0.0000 C   0  0
    8.3113   -7.4094    0.0000 C   0  0
    9.0486   -7.7796    0.0000 N   0  0
    9.1854   -8.5927    0.0000 C   0  0
   10.0010   -8.7170    0.0000 C   0  0
   10.3713   -7.9797    0.0000 N   0  0
    9.7845   -7.3998    0.0000 C   0  0
   10.2932   -9.4887    0.0000 C   0  0
    9.7693  -10.1266    0.0000 C   0  0
   10.0610  -10.8975    0.0000 C   0  0
   10.8760  -11.0308    0.0000 C   0  0
   11.3986  -10.3869    0.0000 C   0  0
   11.1042   -9.6185    0.0000 C   0  0
   11.1694  -11.8019    0.0000 O   0  0
   11.9838  -11.9334    0.0000 C   0  0
   12.2771  -12.7045    0.0000 F   0  0
   12.5049  -11.2938    0.0000 F   0  0
   12.7926  -12.0929    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00076>
5.74472749489669

$$$$

          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 TTDC00076>
5.97061622231479

$$$$

  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 TTDC00076>
7.79588001734407

$$$$

          11280715212D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    3.4292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8542   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8 16  2  0     0  0
  9 14  1  0     0  0
  5 10  1  6     0  0
 11 21  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16 22  1  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21 22  2  0     0  0
 22 31  1  0     0  0
  6 23  1  6     0  0
 24 20  1  0     0  0
 25  8  1  0     0  0
 26 27  1  0     0  0
 12 27  1  1     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 26  1  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 23  1  0     0  0
 37 32  2  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 40  2  0     0  0
 42 38  2  0     0  0
 37 41  1  0     0  0
  7  8  1  0     0  0
 42 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.1249387366083

><pIC50 value against TTDC00076>
6.2518119729938

$$$$

  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 TTDC00076>
8.31875876262441

$$$$

  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 TTDC00076>
9.09691001300806

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    6.0917   -1.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5125   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9750   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9750   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 22 21  2  0     0  0
 12  4  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26042765554991

><pIC50 value against TTDC00076>
5.52432881167557

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.9917   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -2.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -3.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.2417    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3125   -4.7167    0.0000 I   0  0  0  0  0  0           0  0  0
    3.4167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.0042    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  4  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 23  1  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24 18  1  0     0  0
 25 29  1  0     0  0
 26 36  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 22  2  0     0  0
 30 21  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 24  1  0     0  0
 34 24  2  0     0  0
 35 33  2  0     0  0
 36 34  1  0     0  0
 28 23  2  0     0  0
  8 17  1  0     0  0
  6  5  1  0     0  0
 25 30  2  0     0  0
 35 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00076>
8

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    2.4292   -1.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8292   -1.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5292   -1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.2292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6625   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 21  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
 26 31  2  0     0  0
 27 15  2  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 27  1  0     0  0
 16 17  2  0     0  0
 26 11  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00076>
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 TTDC00076>
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 TTDC00076>
9.82390874094432

$$$$

          11280715522D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -1.3395   -8.8704    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9531   -9.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7739  -10.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9852  -10.4852    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3737   -9.9247    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5570   -9.1203    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7336   -9.1744    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.3441   -9.7305    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.3900  -11.3783    0.0000 C   0  0  0  0  0  0           0  0  0
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 13 24  1  0     0  0
  5 25  1  0     0  0
  1  2  2  0     0  0
 25 26  3  0     0  0
  2  3  1  0     0  0
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  3  4  2  0     0  0
 27 28  2  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
  5  6  2  0     0  0
 29 30  2  0     0  0
  6  1  1  0     0  0
 30 31  1  0     0  0
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 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
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    3.4750   -4.3375    0.0000 N   0  0  3  0  0  0           0  0  0
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    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
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  2  1  1  0     0  0
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 13  1  2  0     0  0
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 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 TTDC00076>
9.52287874528034

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -0.4369  -21.2526    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6777  -22.0330    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.3175  -18.7185    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7213  -18.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9298  -18.3817    0.0000 C   0  0  0  0  0  0           0  0  0
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  1  2  2  0     0  0
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 12  7  1  0     0  0
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 23 33  1  0     0  0
 27 33  1  0     0  0
 22 33  1  0     0  0
 19 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.20760831050175

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

  SciTegic04301217312D

 41 44  0  0  0  0            999 V2000
   -2.8918   -8.1449    0.0000 C   0  0
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   -3.6038   -6.9117    0.0000 N   0  0
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 19 20  1  0
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 20 21  2  0
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 21 22  1  0
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 22 23  2  0
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 23 24  1  0
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 13 14  2  0
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 31 32  1  0
 15 16  2  0
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 33 34  1  0
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 37 38  1  0
  4  9  2  0
 38 39  1  0
 16 19  1  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
7.19382002601611

><pIC50 value against TTDC00076>
7.38721614328026

$$$$

          05270816392D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
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 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00076>
8.32790214206428

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
    5.6583   -4.1375    0.0000 C   0  0
    2.1027   -7.0333    0.0000 C   0  0
    2.1016   -7.8607    0.0000 C   0  0
    2.8164   -8.2735    0.0000 C   0  0
    3.5328   -7.8602    0.0000 C   0  0
    3.5300   -7.0297    0.0000 C   0  0
    2.8146   -6.6205    0.0000 C   0  0
    2.8121   -5.7955    0.0000 O   0  0
    3.5254   -5.3809    0.0000 C   0  0
    4.2389   -5.7937    0.0000 C   0  0
    4.9517   -5.3797    0.0000 C   0  0
    4.9497   -4.5538    0.0000 C   0  0
    4.2289   -4.1437    0.0000 C   0  0
    3.5191   -4.5600    0.0000 C   0  0
    6.3786   -4.5477    0.0000 N   0  0
    7.0906   -4.1310    0.0000 C   0  0  2  0  0  0
    7.0260   -3.3132    0.0000 C   0  0
    7.6276   -2.7459    0.0000 C   0  0
    7.7777   -4.5927    0.0000 C   0  0
    8.4435   -2.8590    0.0000 C   0  0
    8.5654   -4.3427    0.0000 N   0  0
    8.8587   -3.5705    0.0000 C   0  0
    7.6608   -5.4094    0.0000 O   0  0
    2.8162   -9.0985    0.0000 Cl  0  0
    9.1323   -4.9420    0.0000 O   0  0
    5.6528   -3.3125    0.0000 O   0  0
  7  2  1  0
 13 14  2  0
 14  9  1  0
 12  1  1  0
  2  3  2  0
  1 15  1  0
  7  8  1  0
 16 15  1  6
  4  5  2  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
 16 19  1  0
  9 10  2  0
 18 20  2  0
  5  6  1  0
 19 21  1  0
 10 11  1  0
 20 22  1  0
 21 22  1  0
  3  4  1  0
 19 23  2  0
 11 12  2  0
  4 24  1  0
  6  7  2  0
 21 25  1  0
 12 13  1  0
  1 26  2  0
M  END

><pIC50 value against TTDC00104>
5.63469925136201

><pIC50 value against TTDC00076>
5.29319690296266

$$$$

          11280715442D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    1.3292    0.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6167    0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042    0.6833    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3958    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542    0.8208    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4958   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6 18  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 17  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  2  1  0     0  0
 18 25  1  0     0  0
 19  2  1  0     0  0
 20 13  2  0     0  0
 21  3  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32 14  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 36  1  0     0  0
 36 31  2  0     0  0
 27 26  2  0     0  0
  3 16  1  0     0  0
  7  4  2  0     0  0
 30 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.87516985058614

><pIC50 value against TTDC00076>
5.67778070526608

$$$$

  SciTegic01161211243D

 30 31  0  0  0  0            999 V2000
   14.3260   -8.9650    0.0000 C   0  0
   14.3246   -9.7925    0.0000 C   0  0
   15.0377  -10.2055    0.0000 C   0  0
   15.7569   -9.7921    0.0000 C   0  0
   15.7538   -8.9609    0.0000 C   0  0
   15.0357   -8.5522    0.0000 C   0  0
   15.0366  -11.0256    0.0000 C   0  0
   14.3198  -11.4363    0.0000 C   0  0
   14.3180  -12.2605    0.0000 C   0  0
   15.0324  -12.6750    0.0000 C   0  0
   15.7499  -12.2593    0.0000 C   0  0
   15.7481  -11.4364    0.0000 C   0  0
   15.0317   -7.7272    0.0000 S   0  0
   15.0241   -6.8979    0.0000 N   0  0
   15.8567   -7.7214    0.0000 O   0  0
   14.2068   -7.7372    0.0000 O   0  0
   15.7348   -6.4789    0.0000 C   0  0
   16.4530   -6.8848    0.0000 C   0  0
   17.1637   -6.4658    0.0000 N   0  0
   16.4606   -7.7098    0.0000 O   0  0
   17.8819   -6.8717    0.0000 O   0  0
   14.3059   -6.4920    0.0000 O   0  0
   14.2983   -5.6670    0.0000 C   0  0
   13.5802   -5.2611    0.0000 C   0  0
   15.0091   -5.2480    0.0000 C   0  0
   15.0322  -13.5000    0.0000 O   0  0
   14.3175  -13.9122    0.0000 C   0  0
   14.3173  -14.7372    0.0000 C   0  0
   13.6027  -15.1495    0.0000 C   0  0
   13.6024  -15.9745    0.0000 C   0  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
  6 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

          05270816392D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
   11.8706   -7.3518    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5850   -7.7643    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8706   -6.5268    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1561   -7.7643    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4415   -7.3518    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2995   -7.3518    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0140   -7.7643    0.0000 N   0  0  3  0  0  0           0  0  0
   14.7286   -7.3518    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4370   -6.9302    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1458   -8.0636    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3118   -6.6399    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0140   -8.5893    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2961   -8.9981    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2958   -9.8223    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0108  -10.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7277   -9.8187    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7245   -8.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0121  -11.0592    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7128  -11.4947    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6820  -12.3186    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3819  -12.7540    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1104  -12.3648    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1347  -11.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4341  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5850   -8.5893    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8117  -12.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8706   -9.0018    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1563   -8.5868    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4423   -8.9986    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4419   -9.8245    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1614  -10.2369    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8725   -9.8227    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
  8 11  2  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
  7 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
  2 25  1  6     0  0
 12 13  2  0     0  0
 22 26  1  0     0  0
  6  7  1  0     0  0
 25 27  1  0     0  0
 13 14  1  0     0  0
 27 28  2  0     0  0
  1  4  1  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  2  0     0  0
  7  8  1  0     0  0
 30 31  1  0     0  0
 15 16  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00076>
9.2839966563652

$$$$

          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 TTDC00076>
7.58502665202918

$$$$

          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 TTDC00076>
6.76955107862173

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    8.9125    1.4000    0.0000 C   0  0
    8.1958    0.9917    0.0000 C   0  0
    8.1912    0.1714    0.0000 C   0  0
    8.9014   -0.2467    0.0000 O   0  0
    9.6181    0.1616    0.0000 C   0  0
    9.6245    0.9881    0.0000 C   0  0
   10.3444    1.4000    0.0000 C   0  0
   10.3432    0.5727    0.0000 C   0  0
   11.0581    0.1598    0.0000 C   0  0
   11.7745    0.5731    0.0000 C   0  0
   11.7716    1.4037    0.0000 C   0  0
   11.0563    1.8128    0.0000 C   0  0
   12.4873    0.1580    0.0000 N   0  0
   12.4866   -0.6680    0.0000 C   0  0
   13.1976   -1.0792    0.0000 C   0  0
   13.9139   -0.6691    0.0000 N   0  0
   13.9146    0.1568    0.0000 C   0  0
   13.1990    0.5727    0.0000 C   0  0
   14.6236   -1.0791    0.0000 C   0  0
   14.6204   -1.9052    0.0000 C   0  0
   15.3331   -2.3192    0.0000 C   0  0
   16.0495   -1.9083    0.0000 C   0  0
   16.0487   -1.0790    0.0000 C   0  0
   15.3354   -0.6687    0.0000 C   0  0
    9.6298    1.8124    0.0000 S   0  0
    8.2009    1.8120    0.0000 C   0  0
    7.4865    1.3994    0.0000 N   0  0
    8.2007    2.6370    0.0000 O   0  0
    6.7719    1.8117    0.0000 O   0  0
    9.0417    2.4000    0.0000 O   0  0
   10.2125    2.4000    0.0000 O   0  0
   16.7636   -2.3214    0.0000 Cl  0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00076>
6.56863623584101

$$$$

          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 TTDC00076>
8.33724216831843

$$$$

  SciTegic02131210002D

 26 28  0  0  0  0            999 V2000
    3.3000   -9.2167    0.0000 O   0  0
    3.7167   -9.9333    0.0000 S   0  0
    4.1290   -9.2142    0.0000 O   0  0
    0.1611  -12.8291    0.0000 C   0  0
    0.1599  -13.6565    0.0000 C   0  0
    0.8747  -14.0694    0.0000 C   0  0
    1.5912  -13.6560    0.0000 C   0  0
    1.5883  -12.8255    0.0000 N   0  0
    0.8729  -12.4164    0.0000 C   0  0
    0.8705  -11.5914    0.0000 O   0  0
    1.5837  -11.1767    0.0000 C   0  0
    2.2973  -11.5895    0.0000 C   0  0
    3.0100  -11.1756    0.0000 C   0  0
    3.0080  -10.3497    0.0000 C   0  0
    2.2873   -9.9395    0.0000 C   0  0
    1.5775  -10.3558    0.0000 C   0  0
    4.4369  -10.3435    0.0000 N   0  0
    5.1489   -9.9268    0.0000 C   0  0  2  0  0  0
    5.0843   -9.1090    0.0000 C   0  0
    5.6859   -8.5417    0.0000 C   0  0
    5.8361  -10.3886    0.0000 C   0  0
    6.5018   -8.6548    0.0000 C   0  0
    6.6237  -10.1385    0.0000 N   0  0
    6.9171   -9.3664    0.0000 C   0  0
    5.7192  -11.2053    0.0000 O   0  0
    7.1906  -10.7379    0.0000 O   0  0
  2  1  2  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  4  5  2  0
 15 16  2  0
 16 11  1  0
 14  2  1  0
  8  9  2  0
  2 17  1  0
  9  4  1  0
 18 17  1  6
  3  2  2  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 18 21  1  0
 10 11  1  0
 20 22  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
 23 24  1  0
  6  7  2  0
 21 25  2  0
 12 13  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          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 TTDC00076>
5.10237290870956

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.6792   -0.8667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8792   -0.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042   -0.1792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4250   -1.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0417   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  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  6  1  0     0  0
 10 19  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13 20  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 27  2  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22  6  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 21  2  0     0  0
 29 11  2  0     0  0
 30 11  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 23 20  2  0     0  0
 32 33  2  0     0  0
 19 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13076828026902

><pIC50 value against TTDC00076>
8.38721614328026

$$$$

          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 TTDC00076>
9.04575749056067

$$$$

  SciTegic12011113542D

 36 40  0  0  0  0            999 V2000
    2.9147   -2.0820    0.0000 C   0  0
    2.1395   -2.3642    0.0000 N   0  0
    1.5075   -1.8339    0.0000 C   0  0
    1.6508   -1.0214    0.0000 C   0  0
    2.4260   -0.7392    0.0000 C   0  0
    3.0580   -1.2695    0.0000 N   0  0
    3.5467   -2.6123    0.0000 O   0  0
    0.7323   -2.1160    0.0000 O   0  0
    2.5693    0.0732    0.0000 O   0  0
    1.4645    0.0348    0.0000 N   0  0
    0.6704    0.2582    0.0000 C   0  0
    0.3409    1.0235    0.0000 C   0  0
    0.7534    1.7380    0.0000 N   0  0
    1.5569    1.8862    0.0000 C   0  0
    2.1755    1.3404    0.0000 C   0  0
    2.1344    0.5164    0.0000 C   0  0
    0.2629    2.4128    0.0000 C   0  0
    0.6022    3.1648    0.0000 O   0  0
   -0.5598    2.3317    0.0000 C   0  0
   -0.9723    1.6173    0.0000 C   0  0
   -1.7802    1.7938    0.0000 C   0  0
   -1.8623    2.6147    0.0000 C   0  0
   -1.1070    2.9465    0.0000 S   0  0
    0.5783   -1.0214    0.0000 C   0  0
    0.1658   -1.7359    0.0000 C   0  0
   -0.6592   -1.7359    0.0000 C   0  0
   -1.0717   -1.0214    0.0000 C   0  0
   -0.6592   -0.3069    0.0000 C   0  0
    0.1658   -0.3069    0.0000 C   0  0
   -1.8967   -1.0214    0.0000 O   0  0
   -2.3092   -1.7359    0.0000 C   0  0
   -1.8967   -2.4504    0.0000 C   0  0
   -2.3092   -3.1648    0.0000 C   0  0
   -3.1342   -3.1648    0.0000 C   0  0
   -3.5467   -2.4504    0.0000 C   0  0
   -3.1342   -1.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
 17 19  1  0
 13 17  1  0
  4 10  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 31 36  2  0
 30 31  1  0
 27 30  1  0
  4 24  1  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          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 TTDC00076>
7.61978875828839

$$$$

  SciTegic01311317052D

 30 33  0  0  1  0            999 V2000
   -1.5866   -1.7516    0.0000 S   0  0
   -3.1253    0.2969    0.0000 C   0  0
   -2.2993    0.2988    0.0000 C   0  0
   -2.7160    1.0138    0.0000 C   0  0
   -1.5859   -0.9339    0.0000 N   0  0
   -0.8767   -0.5271    0.0000 C   0  0  1  0  0  0
   -0.8767    0.2988    0.0000 C   0  0  2  0  0  0
   -1.5859    0.7180    0.0000 C   0  0
   -0.1612   -0.9388    0.0000 C   0  0
   -0.1580    0.7128    0.0000 C   0  0
    0.5566    0.2956    0.0000 O   0  0
   -0.1556    1.5388    0.0000 N   0  0
    0.5614    1.9476    0.0000 O   0  0
   -0.1570   -1.7634    0.0000 N   0  0
    0.5562   -0.5242    0.0000 O   0  0
   -0.8717   -2.1777    0.0000 C   0  0
   -0.8695   -2.9987    0.0000 C   0  0
   -0.1551   -3.4113    0.0000 C   0  0
    0.5587   -2.9966    0.0000 C   0  0
    0.5582   -2.1694    0.0000 C   0  0
   -0.1513   -4.2304    0.0000 C   0  0
   -0.8640   -4.6416    0.0000 C   0  0
   -0.8633   -5.4626    0.0000 C   0  0
   -0.1506   -5.8734    0.0000 C   0  0
    0.5629   -5.4572    0.0000 C   0  0
    0.5587   -4.6375    0.0000 C   0  0
   -2.2949   -0.5212    0.0000 C   0  0
   -1.5938   -2.5733    0.0000 C   0  0
   -0.7648   -1.7555    0.0000 O   0  0
   -2.4083   -1.7435    0.0000 O   0  0
  9 14  1  0
  9 15  2  0
 14 16  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3 27  1  0
  6  9  1  1
 14 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  2  4  1  0
 21 22  2  0
  3  2  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  7 10  1  6
 25 26  2  0
 26 21  1  0
 18 21  1  0
  5  1  1  0
  4  3  1  0
 12 13  1  0
  1 28  1  0
  3  8  1  0
  1 29  2  0
 27  5  1  0
  1 30  2  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00076>
6.16941133131486

$$$$

          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 TTDC00076>
7.02273378757271

$$$$

          11280715522D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   12.7246  -25.3381    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3394  -26.0585    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7780  -26.7700    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5962  -26.7434    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9805  -26.0199    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5457  -25.3214    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8087  -25.9955    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2641  -26.7037    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0789  -26.6699    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4514  -25.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0138  -25.2575    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1965  -25.2903    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2764  -25.9079    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.5146  -26.0861    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4901  -25.2579    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5388  -26.9078    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6896  -26.1072    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6653  -25.2855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3653  -24.8472    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9375  -24.8925    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7141  -26.9353    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9928  -27.3361    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2912  -28.6415    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5034  -28.3820    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5469  -29.4314    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3704  -29.4234    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6142  -28.6253    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4023  -28.3892    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7842  -30.1404    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3752  -30.8568    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5469  -30.8645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1358  -30.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9778  -28.1607    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8647  -26.1348    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
 10 13  1  0     0  0
  2 14  1  0     0  0
 14 15  2  0     0  0
 14 16  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
 17 21  1  0     0  0
 21 22  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 26 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 25 32  2  0     0  0
 23 33  1  0     0  0
 27 33  1  0     0  0
 22 33  1  0     0  0
 17 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDC00076>
6.94309514866353

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    6.0417   -5.5625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4417   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.0500    0.0000 S   0  0  0  0  0  0           0  0  0
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    7.5667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.0375   -6.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -3.5167    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  4  1  0     0  0
  6 13  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12 10  1  0     0  0
  5 13  1  6     0  0
 14  6  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 14  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 14  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
  7 12  2  0     0  0
  8 17  1  0     0  0
 25 24  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00076>
7.21467016498923

$$$$

  SciTegic12011113542D

 39 43  0  0  0  0            999 V2000
    2.9147   -3.1244    0.0000 C   0  0
    2.1395   -3.4066    0.0000 N   0  0
    1.5075   -2.8763    0.0000 C   0  0
    1.6508   -2.0638    0.0000 C   0  0
    2.4260   -1.7816    0.0000 C   0  0
    3.0580   -2.3119    0.0000 N   0  0
    3.5467   -3.6547    0.0000 O   0  0
    0.7323   -3.1584    0.0000 O   0  0
    2.5693   -0.9692    0.0000 O   0  0
    1.4645   -1.0076    0.0000 N   0  0
    0.6704   -0.7842    0.0000 C   0  0
    0.3409   -0.0189    0.0000 C   0  0
    0.7534    0.6956    0.0000 N   0  0
    1.5569    0.8439    0.0000 C   0  0
    2.1755    0.2980    0.0000 C   0  0
    2.1344   -0.5260    0.0000 C   0  0
    0.2629    1.3704    0.0000 C   0  0
    0.6022    2.1224    0.0000 O   0  0
   -0.5580    1.2883    0.0000 C   0  0
   -1.0312    1.9641    0.0000 S   0  0
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   -1.1558    3.3876    0.0000 C   0  0
   -0.8071    4.1353    0.0000 C   0  0
    0.0148    4.2072    0.0000 C   0  0
    0.4880    3.5314    0.0000 C   0  0
    0.1393    2.7837    0.0000 C   0  0
    0.5783   -2.0638    0.0000 C   0  0
    0.1658   -2.7783    0.0000 C   0  0
   -0.6592   -2.7783    0.0000 C   0  0
   -1.0717   -2.0638    0.0000 C   0  0
   -0.6592   -1.3493    0.0000 C   0  0
    0.1658   -1.3493    0.0000 C   0  0
   -1.8967   -2.0638    0.0000 O   0  0
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   -1.8967   -3.4927    0.0000 C   0  0
   -2.3092   -4.2072    0.0000 C   0  0
   -3.1342   -4.2072    0.0000 C   0  0
   -3.5467   -3.4927    0.0000 C   0  0
   -3.1342   -2.7783    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 16  1  0
 17 18  2  0
 17 19  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 20 21  1  0
 19 20  1  0
 13 17  1  0
  4 10  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 33 34  1  0
 30 33  1  0
  4 27  1  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00076>
7.44369749923271

$$$$

  CDK    9/16/09,9:57

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.7166   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -4.9165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -4.9124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2707   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1801   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7569    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4273   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4858    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1575    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0679   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019   -2.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7108   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2948   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2877    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6939    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   -1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 12 16  1  1  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  8  1  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  6  0  0  0 
  8  9  1  0  0  0  0 
 37 38  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
 19 20  2  0  0  0  0 
 36 42  1  0  0  0  0 
 20 21  1  0  0  0  0 
 36 43  2  0  0  0  0 
 21 17  2  0  0  0  0 
 42 44  1  0  0  0  0 
  2  3  1  0  0  0  0 
 44 45  1  0  0  0  0 
  8 11  2  0  0  0  0 
 44 46  1  1  0  0  0 
 22 23  2  0  0  0  0 
 46 47  1  0  0  0  0 
  5  6  2  0  0  0  0 
 47 48  1  0  0  0  0 
 23 24  1  0  0  0  0 
  9 12  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 24 25  2  0  0  0  0 
 45 51  2  0  0  0  0 
  6  1  1  0  0  0  0 
 45 52  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71669877129645

><pIC50 value against TTDC00076>
5.89790947448816

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -0.3750   -0.3292    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0958   -0.7375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8875   -0.5167    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2708   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1000   -2.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5083    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    2.1583    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  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10 16  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
  3 14  1  1     0  0
 15 12  2  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
 10 15  1  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.02918838912748

><pIC50 value against TTDC00076>
5.34514990943861

$$$$

          11280714462D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    4.0667    1.1583    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7792    1.5708    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4917    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    1.1583    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7792    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917    2.8083    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0667    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    3.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.5542    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  1  1  0     0  0
  5  6  1  0     0  0
  6  8  1  0     0  0
  1  7  1  6     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
  2 10  1  1     0  0
 11  3  2  0     0  0
  6 12  1  6     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 10  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 18  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 30  2  0     0  0
 33 28  2  0     0  0
 29 33  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00076>
6.69897000433602

$$$$

          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 TTDC00076>
9.69897000433602

$$$$

          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 TTDC00076>
7.63827216398241

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.2601  -24.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2588  -25.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9718  -25.4129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6911  -24.9996    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6880  -24.1684    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9698  -23.7596    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9704  -26.2379    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6841  -26.6516    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6785  -27.4739    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3914  -27.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1076  -27.4761    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1063  -26.6469    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3928  -26.2371    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9660  -22.9346    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6784  -22.5188    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2495  -22.5254    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5371  -22.9413    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3884  -22.1008    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0956  -23.2305    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2623  -21.8065    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8206  -22.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1080  -22.9479    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8168  -21.7071    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917  -22.5389    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5409  -23.7663    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8219  -27.8889    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
  6 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  8  9  2  0     0  0
 15 19  2  0     0  0
  4  5  1  0     0  0
 15 20  2  0     0  0
  9 10  1  0     0  0
 17 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 21 23  2  0     0  0
  5  6  2  0     0  0
 22 24  1  0     0  0
 11 12  1  0     0  0
 17 25  1  6     0  0
  6  1  1  0     0  0
 11 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.54821356447571

><pIC50 value against TTDC00076>
6.98296666070122

$$$$

          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 TTDC00076>
7.65757731917779

$$$$

  CDK    9/16/09,9:58

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.3128    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3128    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0272    0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0272    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983    0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4612    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1753    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8902    2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3192    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0333    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    1.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    2.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  1  6  2  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.0394   -4.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7538   -4.6155    0.0000 C   0  0  1  0  0  0           0  0  0
   13.0394   -3.3780    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7538   -5.4405    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4683   -5.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0394   -5.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4683   -4.2030    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3249   -4.6155    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4683   -3.3780    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1828   -4.6155    0.0000 S   0  0  3  0  0  0           0  0  0
   15.8907   -5.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8887   -5.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5958   -6.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3040   -5.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3007   -5.0190    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5931   -4.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7706   -5.3302    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6019   -3.9049    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1828   -2.9654    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8957   -3.3829    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6097   -2.9711    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6101   -2.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8906   -1.7328    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1796   -2.1470    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0195   -6.2512    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0213   -7.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7367   -7.4871    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7385   -8.3121    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.25258819211358

><pIC50 value against TTDC00076>
5.88605664769316

$$$$
