
          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
   -1.2326  -23.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5186  -22.6340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5181  -21.8081    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2376  -21.3957    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9487  -21.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    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 TTDC00150>
7.30102999566398

><pIC50 value against TTDC00076>
7.29242982390206

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    6.6750   -5.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -8.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5125   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -8.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -9.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.5750    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23  9  2  0     0  0
 24  8  2  0     0  0
 25 19  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 19 21  1  0     0  0
  4  8  1  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    8.6625   -0.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9500   -0.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    9.3792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625    1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3917   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    4.5542    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00150>
8.56863623584101

><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 TTDC00150>
7.10790539730952

><pIC50 value against TTDC00076>
6.13667713987954

$$$$

          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
    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  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 TTDC00150>
8.43179827593301

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.2417   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -2.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5250   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.1667    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
    0.6917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7 20  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 26  1  0     0  0
 26 29  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 22  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 13 18  2  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.25963731050576

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00150>
6.80410034759077

><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 TTDC00150>
6.66154350639539

><pIC50 value against TTDC00076>
7.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.9542   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250   -3.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8500   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0125   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1750   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3875   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917    5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -6.1167    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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 27  1  0     0  0
 15 14  3  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 11  1  0     0  0
 21 11  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 10  2  0     0  0
 27 29  1  0     0  0
 28  8  2  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 17  2  0     0  0
 32 17  1  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 35 32  2  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 24 22  1  0     0  0
  8  3  1  0     0  0
 28 34  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.02227639471115

><pIC50 value against TTDC00076>
7.44611697335613

$$$$

          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 TTDC00150>
6.92081875395237

><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 TTDC00150>
8.60205999132796

><pIC50 value against TTDC00076>
8.61978875828839

$$$$

  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 TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
7.34678748622466

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.0375    0.0000 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  3  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  5  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 29  2  0     0  0
 20 21  2  0     0  0
  4  6  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.67778070526608

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00150>
7.34678748622466

><pIC50 value against TTDC00076>
7.34678748622466

$$$$

  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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
5.95860731484178

$$$$

          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 TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.3917    1.8833    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2500    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    2.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9667    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292    3.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6375    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18  7  1  0     0  0
 19  6  2  0     0  0
 20  6  1  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25  3  1  0     0  0
 26 15  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
 32 18  1  0     0  0
 33 18  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 32  2  0     0  0
 37 35  2  0     0  0
 27 28  2  0     0  0
 15 12  2  0     0  0
  7 17  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00150>
6.09474395125155

><pIC50 value against TTDC00076>
5.82073553566097

$$$$

          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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    6.0417  -15.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3292  -16.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.7625  -16.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125  -16.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417  -16.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417  -14.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7750  -17.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667  -15.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292  -14.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -14.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125  -15.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792  -15.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917  -14.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917  -16.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667  -14.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417  -13.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542  -15.1292    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.35654732351381

><pIC50 value against TTDC00076>
6.31515463835559

$$$$

          11280715122D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9625    0.0000 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  3  1  0     0  0
  6  4  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  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
 25 13  1  0     0  0
 26 13  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 28  2  0     0  0
 20 22  2  0     0  0
  4 18  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.65757731917779

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
8.92081875395237

><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
   -1.9708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.6042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2833   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5333    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 17  1  0     0  0
 19 22  1  0     0  0
 20 27  2  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 32  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 19  1  0     0  0
 30 20  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 19 21  2  0     0  0
 20 28  1  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

          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
    1.6125   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -1.0667    0.0000 O   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
    2.3917   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    7.3417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    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
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   10.2792  -10.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    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
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 22 59  1  0     0  0
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 25  8  2  0     0  0
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 27 41  1  0     0  0
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 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 TTDC00150>
7.46852108295774

><pIC50 value against TTDC00076>
8.08092190762393

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 33  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
   -1.8333   -2.7875    0.0000 C   0  0  3  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
    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
   -1.0083   -2.7917    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
   -0.6000   -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
   -2.2458   -2.0750    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2458   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6583   -2.7875    0.0000 F   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
    6.3792   -5.6792    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
    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  9  1  0     0  0
  8 15  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 19  2  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19 22  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
  9 26  1  6     0  0
 27 14  2  0     0  0
 28 14  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 30 31  2  0     0  0
  2 10  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.24412514432751

><pIC50 value against TTDC00076>
6.61978875828839

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    6.1125  -19.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9625  -18.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -18.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6792  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -20.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625  -17.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250  -19.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125  -19.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8250  -18.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000  -17.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125  -17.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625  -20.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -20.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -17.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875  -17.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -17.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -19.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167  -20.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375  -17.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375  -20.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2417  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292  -20.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375  -19.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -16.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -16.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000  -20.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500  -20.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417  -17.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625  -20.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542  -18.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667  -17.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  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 16  1  0     0  0
 12 11  3  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 12  1  0     0  0
 26 17  1  0     0  0
 27  5  1  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30 20  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 24 22  1  0     0  0
 14 10  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          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 TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -6.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    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  2  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  2  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 26  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20  5  1  0     0  0
 21  7  1  0     0  0
 22 24  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 22  1  0     0  0
 28 20  2  0     0  0
 29 33  1  0     0  0
 30 16  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 22 23  2  0     0  0
 28 19  1  0     0  0
 29 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          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 TTDC00150>
8.52287874528034

><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 TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
5.63827216398241

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    8.8542   -6.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1417   -6.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7292   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -7.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1500   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -6.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7167   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -1.1750    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 20  1  0     0  0
 19 25  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 12  7  1  0     0  0
 18 21  2  0     0  0
 26 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.6125   -3.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3250   -2.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.3292    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  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  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 22  2  0     0  0
 13  9  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 28  2  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 16  2  0     0  0
 27 21  1  0     0  0
 28 26  1  0     0  0
 17 19  2  0     0  0
 23 12  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

  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 TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
6.78781239559604

$$$$

          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 TTDC00150>
7.76955107862173

><pIC50 value against TTDC00076>
8.55284196865778

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.0375    0.8708    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3125    2.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -0.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17 11  2  0     0  0
 18 29  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24 26  2  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 19  1  0     0  0
 29 20  2  0     0  0
 30 24  1  0     0  0
 31 34  1  0     0  0
 32 20  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 27 24  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
 31 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 21 23  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.58502665202918

><pIC50 value against TTDC00076>
8.04095860767891

$$$$

  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 TTDC00150>
9.60205999132796

><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 TTDC00150>
6.57839607313017

><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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.23657200643706

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    3.5292   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3500   -2.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0542   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -8.1292    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
    7.2042   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  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  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 18  2  0     0  0
 16 22  2  0     0  0
 17 10  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 15  1  0     0  0
 27 25  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 17 15  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00150>
7.76955107862173

><pIC50 value against TTDC00076>
6.51004152057517

$$$$

  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 TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
5.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.1167   -2.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  5  3  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 22  2  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 16  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 17 19  2  0     0  0
 23 13  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.49485002168009

><pIC50 value against TTDC00076>
7.08092190762393

$$$$

  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 TTDC00150>
9.69897000433602

><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 TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    4.6125   -0.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9042   -1.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -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  1  2  0     0  0
  7  1  2  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
  3 12  1  6     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  2  1  0     0  0
 16 18  2  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.42021640338319

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
8.04575749056067

><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 TTDC00150>
9

><pIC50 value against TTDC00076>
7.93181413825384

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
9.39794000867204

$$$$

          11280714472D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.1375   -1.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.8917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1333   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5792   -2.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2750   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 31  1  0     0  0
 14 13  3  0     0  0
 15 24  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26  4  1  0     0  0
 27 29  2  0     0  0
 28 20  2  0     0  0
 29 21  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
 33 15  1  0     0  0
 34 14  1  0     0  0
 35 18  2  0     0  0
 36 18  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 27 28  1  0     0  0
  6  9  1  0     0  0
 15 25  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.32790214206428

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

          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 TTDC00150>
9.26760624017703

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

><pIC50 value against TTDC00150>
8.49485002168009

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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 TTDC00150>
9

><pIC50 value against TTDC00076>
8.13667713987954

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.4292    1.1333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4125   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    1.1333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7167    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 21  1  0     0  0
 21 28  2  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24  7  1  0     0  0
 25 33  2  0     0  0
 26  8  1  0     0  0
 27 18  2  0     0  0
 28 19  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 22  2  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 30  2  0     0  0
 27 21  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
 25 34  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.1750    0.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1875   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0417   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 11  2  0     0  0
 17 32  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 27  1  0     0  0
 24  4  1  0     0  0
 25  7  1  0     0  0
 26  8  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 23 28  2  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
 17 33  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.8750   -0.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1667   -1.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.0917    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0292   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.5958    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  3  2  0     0  0
  6  4  1  0     0  0
  7 12  2  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 24  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 30  1  0     0  0
 34 33  2  0     0  0
 21 25  2  0     0  0
  7  8  1  0     0  0
 34 32  1  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6375   -7.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7625    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 16  1  0     0  0
 19 27  1  0     0  0
 20 26  1  0     0  0
 21  8  2  0     0  0
 22 11  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28  3  1  0     0  0
 29 18  1  0     0  0
 30 32  2  0     0  0
 31 24  2  0     0  0
 32 25  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 22  1  0     0  0
 38 34  1  0     0  0
 30 31  1  0     0  0
 18 14  2  0     0  0
  7 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 21 22  2  0     0  0
  5 19  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.76955107862173

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

  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 TTDC00150>
9.55284196865778

><pIC50 value against TTDC00076>
9.25963731050576

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    9.7292   -3.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0167   -4.0917    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6042   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167    1.6875    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 17  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
 12  7  1  0     0  0
 17 19  2  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
7.34678748622466

$$$$

  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 TTDC00150>
6.58502665202918

><pIC50 value against TTDC00076>
6.17392519729917

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.4292   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -1.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2000   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 26  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 31  1  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16 19  1  0     0  0
 17 23  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 10  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 17  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 16  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 16 18  2  0     0  0
 24 17  2  0     0  0
 32 13  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.50863830616573

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    4.8750   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.7792    0.0000 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  3  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  8  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 19 21  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.49485002168009

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          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 TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          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 TTDC00150>
8.13667713987954

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    2.9042   -0.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1792   -1.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -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  1  2  0     0  0
  5  1  2  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22  2  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.24412514432751

><pIC50 value against TTDC00076>
7.27572413039921

$$$$

  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 TTDC00150>
8.79588001734407

><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 TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.3767507096021

$$$$

          11280715082D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    3.3667   -1.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1917   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -8.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7917   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1750   -9.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7917    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.6750    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 14  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 33  1  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13 18  1  0     0  0
 14 19  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  2  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20  2  1  0     0  0
 21 11  2  0     0  0
 22  7  1  0     0  0
 23 26  2  0     0  0
 24 31  1  0     0  0
 25 16  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 15  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 34  1  0     0  0
 34 39  1  0     0  0
 35 24  1  0     0  0
 36 23  1  0     0  0
 37  6  2  0     0  0
 38 37  1  0     0  0
 39 35  1  0     0  0
 40 38  2  0     0  0
 41 36  1  0     0  0
 25 23  1  0     0  0
 32 24  2  0     0  0
 13  4  1  0     0  0
 21 40  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

  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 TTDC00150>
7.31875876262441

><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 TTDC00150>
7.10790539730952

><pIC50 value against TTDC00076>
7.10790539730952

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    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  6  1  0     0  0
  5  4  1  0     0  0
  6  3  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  5  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 20 22  2  0     0  0
  4 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
8.31875876262441

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.8292   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0042   -5.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -6.6917    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11 26  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 17  1  0     0  0
 16 15  1  0     0  0
 17 20  2  0     0  0
 18  2  1  0     0  0
 19  4  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 12  1  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
 27 28  2  0     0  0
 28  9  1  0     0  0
 29  9  1  0     0  0
 21 17  1  0     0  0
 19 27  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8917   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  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  2  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  2  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16  4  2  0     0  0
 17 19  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 22  2  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 17 20  1  0     0  0
 24 16  1  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.27490547891853

><pIC50 value against TTDC00076>
7.19382002601611

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    2.9667   -3.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7917   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500    0.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2417   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7625    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 25  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 17  2  0     0  0
 16 22  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 10  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 18 15  1  0     0  0
 23 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><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 TTDC00150>
8.22184874961636

><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 TTDC00150>
5.85387196432176

><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
    3.1042   -7.9246    0.0000 C   0  0
    2.3888   -7.5071    0.0000 C   0  0
    3.8090   -9.1574    0.0000 C   0  0
    3.8058   -9.9827    0.0000 C   0  0
    4.5184  -10.3984    0.0000 C   0  0
    5.2347   -9.9857    0.0000 C   0  0
    5.2338   -9.1572    0.0000 C   0  0
    4.5207   -8.7495    0.0000 C   0  0
   -1.1797   -6.2666    0.0000 S   0  0
   -2.6042   -6.2669    0.0000 C   0  0
   -3.3185   -6.6813    0.0000 N   0  0
   -2.6044   -5.4428    0.0000 O   0  0
   -4.0329   -6.2673    0.0000 O   0  0
   -1.7644   -5.6825    0.0000 O   0  0
   -0.5964   -5.6825    0.0000 O   0  0
    5.9486  -10.4005    0.0000 O   0  0
    5.9479  -11.2247    0.0000 C   0  0
   -1.9147   -9.1445    0.0000 C   0  0
   -2.3297   -9.8559    0.0000 C   0  0
   -1.5055   -9.8617    0.0000 C   0  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 35 34  1  0
 36 35  1  0
 34 36  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 34  1  0
M  END

><pIC50 value against TTDC00150>
9.3767507096021

><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 TTDC00150>
8.95860731484177

><pIC50 value against TTDC00076>
9.2518119729938

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   10.8292   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1250   -1.0250    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292    1.0458    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7042   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5375   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5667   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2667   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9875   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5542    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5542    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9792    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9792    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 12  7  1  0     0  0
 17 19  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    3.7000   -2.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9875   -3.0417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4167   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5667   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7000    0.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 27  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 34  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 21  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 35  2  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 19  1  0     0  0
 36 32  1  0     0  0
 37 29  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 13  7  1  0     0  0
 22 21  1  0     0  0
 24 36  2  0     0  0
 33 16  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.6917   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8667   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.4375    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 12  2  0     0  0
 15 25  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 16  1  0     0  0
 24  5  1  0     0  0
 25 17  1  0     0  0
 26 20  1  0     0  0
 27 31  2  0     0  0
 28 17  2  0     0  0
 29 14  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 22 20  2  0     0  0
 10 14  1  0     0  0
 15 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          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 TTDC00150>
8

><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 TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
6.57675412606319

$$$$

          11280714482D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    2.8375   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4125   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1250   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1542    0.0333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1250   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 12  3  0     0  0
 12 29  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 32  1  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 26  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 11  1  0     0  0
 27 16  1  0     0  0
 28  5  1  0     0  0
 29 31  1  0     0  0
 30 33  1  0     0  0
 31 22  1  0     0  0
 32 30  1  0     0  0
 33 23  1  0     0  0
 34 20  1  0     0  0
 35 20  1  0     0  0
 24 22  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.04191415147891

><pIC50 value against TTDC00076>
5.91901295308911

$$$$

          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 TTDC00150>
6.43179827593301

><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 TTDC00150>
6.39040559077478

><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 TTDC00150>
9.69897000433602

><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 TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          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 TTDC00150>
7.15490195998574

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.5042   -4.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -4.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 16  1  0     0  0
 15 12  1  0     0  0
 16 13  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 14 15  2  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.85387196432176

><pIC50 value against TTDC00076>
8.03621217265444

$$$$

          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 TTDC00150>
5.03905380426617

><pIC50 value against TTDC00076>
6.08565684288056

$$$$

          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 TTDC00150>
7.10790539730952

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

  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 TTDC00150>
8

><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
  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
 10 18  1  0
 25 38  1  0
M  END

><pIC50 value against TTDC00150>
8.48148606012211

><pIC50 value against TTDC00076>
6.42021640338319

$$$$

          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 TTDC00150>
6.09258863922541

><pIC50 value against TTDC00076>
7.4089353929735

$$$$

  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 TTDC00150>
10.4202164033832

><pIC50 value against TTDC00076>
10.3187587626244

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.8750   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -1.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -6.2292    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 12  1  0     0  0
  5  3  1  0     0  0
  6  3  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  8  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 19  1  0     0  0
 25 27  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          11280714482D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -1.2208   -2.2000    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.6458   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.6125    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9333   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -5.9167    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.9292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 12  3  0     0  0
 11  2  2  0     0  0
 12 27  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20  3  1  0     0  0
 21 14  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26  5  1  0     0  0
 27 28  1  0     0  0
 28 22  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 24 22  2  0     0  0
 11 14  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.49349496759513

><pIC50 value against TTDC00076>
6.0670191780768

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    6.6750   -4.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -6.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -4.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250  -10.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042  -10.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -11.2292    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  1  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 27  2  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 18  2  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 10  2  0     0  0
 30  8  2  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
 37 33  1  0     0  0
 22 25  1  0     0  0
  3  8  1  0     0  0
 36 30  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11290715122D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -0.3765   -1.0168    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1530   -1.6466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2520   -0.7380    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7263   -0.1021    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0891   -0.2384    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4520    0.7668    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4520   -0.0654    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7336   -0.4801    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0198   -0.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0198    0.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7325    1.1764    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1614    1.1764    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1614    2.0067    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3053   -0.4805    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8922    0.2351    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7172   -1.1939    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0666   -1.8395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8790   -1.6962    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0656   -0.6017    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5905   -1.2382    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2983   -2.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8217   -2.6442    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6364   -2.5089    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3996   -1.0982    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1614   -3.1453    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.4425    2.4217    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7280    2.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0135    3.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3147   -3.2467    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7844   -2.6147    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  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
  7 13  1  0     0  0
 13 14  1  0     0  0
 10 15  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  1 18  1  0     0  0
 18 19  2  0     0  0
  4 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 24 27  1  0     0  0
 14 28  1  0     0  0
 28 29  3  0     0  0
 29 30  1  0     0  0
 18 32  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.80966830182971

><pIC50 value against TTDC00076>
6.4145392704915

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.3375    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 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  8  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 20  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 10  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 10  2  0     0  0
 27 29  2  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 27 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.24412514432751

><pIC50 value against TTDC00076>
7.49485002168009

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.8750   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1875    0.0000 C   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
    5.3917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.7875    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 12  1  0     0  0
  5  3  1  0     0  0
  6  3  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  5  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 19  2  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.76955107862173

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
9.09691001300806

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.2875   -0.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5792   -0.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8542   -2.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -3.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0125    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.9208    0.0000 C   0  0  0  0  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  2  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 16  2  0     0  0
 19  9  2  0     0  0
 20 32  2  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26 11  1  0     0  0
 27 11  2  0     0  0
 28 29  2  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 21  1  0     0  0
 32 22  1  0     0  0
 33 28  1  0     0  0
 34 37  2  0     0  0
 35 22  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 28 30  1  0     0  0
  8 10  1  0     0  0
 12 15  2  0     0  0
 34 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7625    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 15  1  0     0  0
 26 28  2  0     0  0
 27 18  2  0     0  0
 28 19  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31 13  1  0     0  0
 32 30  1  0     0  0
 27 26  1  0     0  0
 15 11  2  0     0  0
 13 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.0250   -2.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2375   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.1750    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  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  3  2  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 17  2  0     0  0
 17  9  1  0     0  0
 18 20  1  0     0  0
 19 10  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 18 21  2  0     0  0
 16 11  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.13786862068696

><pIC50 value against TTDC00076>
6.45222529461218

$$$$

          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 TTDC00150>
7.3767507096021

><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 TTDC00150>
7.67778070526608

><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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
5

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.3292   -8.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6167   -9.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -9.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -9.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -6.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0667   -9.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -8.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -7.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -8.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -9.0042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4792   -8.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -8.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -4.4625    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 21  2  0     0  0
 18 14  1  0     0  0
 19 27  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28  9  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 12  9  1  0     0  0
 20 17  1  0     0  0
 26 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

  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 TTDC00150>
6.92081875395237

><pIC50 value against TTDC00076>
6.92081875395237

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
5.28819277095881

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.9167   -7.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0917   -7.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3000   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -7.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292  -10.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -8.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292  -10.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -9.4292    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  3  2  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  4  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15 12  2  0     0  0
 16 25  2  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 33  2  0     0  0
 28 13  2  0     0  0
 29 13  1  0     0  0
 30 18  2  0     0  0
 31 15  1  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
 23 21  1  0     0  0
 10 15  1  0     0  0
 16 27  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

  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 TTDC00150>
7.60205999132796

><pIC50 value against TTDC00076>
6.60205999132796

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    2.7792   -1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5042   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3042   -1.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8875    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    0.6375    0.0000 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  3  1  0     0  0
  6  3  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 24  1  0     0  0
 13 12  3  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 22 20  2  0     0  0
  6  4  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.08092190762393

><pIC50 value against TTDC00076>
6.67985371388895

$$$$

  CDK    9/16/09,9:58

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.2743    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7022    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589    1.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454    0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6928    1.6858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4026    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2765    2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1192    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8284    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8218    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0999    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5322    3.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2508    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -2.0334    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  2  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 13  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 11 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
6.85387196432176

><pIC50 value against TTDC00076>
6.22402566887063

$$$$

          11280714532D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.5917    4.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8875    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    3.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750    5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    3.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375    5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    3.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667    6.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750    5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 15  2  0     0  0
 20  5  1  0     0  0
 21  3  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 16  1  0     0  0
 26 22  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 22 23  1  0     0  0
  6  9  1  0     0  0
 28 13  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.8292   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0042   -5.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7375   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -7.3542    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  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  2  0     0  0
 10 26  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 16  1  0     0  0
 15 14  1  0     0  0
 16 19  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 11  1  0     0  0
 22  4  2  0     0  0
 23 15  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
 26 24  1  0     0  0
 27 28  2  0     0  0
 28 22  1  0     0  0
 20 16  1  0     0  0
 17 27  1  0     0  0
 10 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.42021640338319

><pIC50 value against TTDC00076>
6.8153085691824

$$$$

          11280714532D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.8042    0.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.4167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1000   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0917    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.2917    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  2  0     0  0
  5  2  1  0     0  0
  6 11  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 27  1  0     0  0
 17 16  3  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  3  1  0     0  0
 23 24  2  0     0  0
 24 21  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 28  1  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 30 11  1  0     0  0
 25 23  1  0     0  0
  7  9  2  0     0  0
  6  8  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.46852108295774

><pIC50 value against TTDC00076>
7.02227639471115

$$$$

  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 TTDC00150>
7.22914798835786

><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 TTDC00150>
9.09691001300806

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -1.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.8375   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8125    0.0000 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  3  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  8  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 26  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 31  2  0     0  0
 29 20  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 22 24  1  0     0  0
  4  7  1  0     0  0
 28 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

  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 TTDC00150>
8.76955107862173

><pIC50 value against TTDC00076>
6.34678748622466

$$$$

          11280714532D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.5667    0.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8542   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375    2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.2875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    2.4208    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  3  1  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16 27  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  5  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 35  2  0     0  0
 32 18  2  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 32  1  0     0  0
 22 24  1  0     0  0
  6  9  1  0     0  0
 31 16  1  0     0  0
 30 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  SciTegic04021211102D

 33 36  0  0  0  0            999 V2000
   -0.6181  -17.1750    0.0000 C   0  0
   -0.6193  -18.0023    0.0000 C   0  0
    0.0956  -18.4152    0.0000 C   0  0
    0.0938  -16.7622    0.0000 C   0  0
    0.8091  -17.1713    0.0000 C   0  0
    0.8094  -17.9978    0.0000 C   0  0
    1.5955  -18.2529    0.0000 N   0  0
    2.0811  -17.5841    0.0000 C   0  0
    1.5951  -16.9158    0.0000 C   0  0
    2.9061  -17.5838    0.0000 C   0  0
    3.3184  -16.8692    0.0000 O   0  0
    3.3189  -18.2982    0.0000 O   0  0
    4.1439  -18.2979    0.0000 C   0  0
    4.5566  -19.0122    0.0000 C   0  0
   -1.3325  -16.7633    0.0000 C   0  0
   -1.5841  -15.9776    0.0000 N   0  0
   -2.4091  -15.9740    0.0000 N   0  0
   -2.6674  -16.7576    0.0000 C   0  0
   -2.0021  -17.2452    0.0000 C   0  0
   -1.0963  -15.3122    0.0000 C   0  0
   -3.3837  -17.1651    0.0000 C   0  0
   -4.0957  -16.7485    0.0000 N   0  0
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   -5.5167  -15.9169    0.0000 C   0  0
   -6.2304  -15.5004    0.0000 C   0  0
   -6.9459  -15.9088    0.0000 C   0  0
   -6.9520  -16.7380    0.0000 C   0  0
   -6.2389  -17.1509    0.0000 C   0  0
   -7.6666  -15.4931    0.0000 C   0  0
   -7.6619  -14.6681    0.0000 O   0  0
   -8.3753  -15.9024    0.0000 O   0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  1 15  1  0
  9  5  1  0
 16 20  1  0
  4  1  1  0
 18 21  1  0
  8 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
 10 11  2  0
 22 24  1  0
 24 25  1  0
 10 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
 15 16  1  0
 28 31  1  0
  1  2  2  0
 31 32  2  0
  5  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
5.05060999335509

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    1.6625   -0.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.6875    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.0250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.1542    0.0000 O   0  5  0  0  0  0           0  0  0
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   -0.3208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    1.5750    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  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  4  1  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 11  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
 20 23  1  0     0  0
 26 18  2  0     0  0
 30 32  1  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00150>
7.3767507096021

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00150>
6.79048498545737

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          11280715242D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.8750   -2.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.2125    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 12  1  0     0  0
  5  3  1  0     0  0
  6  3  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  5  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 19  2  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
 24 22  1  0     0  0
 20 18  1  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

          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 TTDC00150>
8.63827216398241

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          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 TTDC00150>
7.38721614328026

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.0250   -2.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2375   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.1750    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  4  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  3  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  4  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 16 19  2  0     0  0
 22 15  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.30102999566398

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    9.7167   -0.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0042   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   10.4417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    1.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5917   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4542   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4375    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1500    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8667   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5792    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5792    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2917    3.0833    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11 12  1  0     0  0
 12 14  2  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
 27 23  1  0     0  0
 28 11  2  0     0  0
 29 20  2  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 16  7  1  0     0  0
 23 25  2  0     0  0
 20 11  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.3792    0.7083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6667    0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6750   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.0250    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6750   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4708   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6 11  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  2  1  0     0  0
 17 10  2  0     0  0
 18 27  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 24  2  0     0  0
 24 22  1  0     0  0
 25 21  2  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 23  1  0     0  0
 29 11  1  0     0  0
 30 33  1  0     0  0
 31 20  1  0     0  0
 32 28  1  0     0  0
 33 31  2  0     0  0
 25 23  1  0     0  0
  7  9  2  0     0  0
  6  8  1  0     0  0
 30 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00150>
7.19382002601611

><pIC50 value against TTDC00076>
6.18375870000822

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00150>
9.18045606445813

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

><pIC50 value against TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          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 TTDC00150>
7.10237290870956

><pIC50 value against TTDC00076>
7.10237290870956

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    6.6750   -5.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -5.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -7.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -5.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -10.2875    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  2  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 10  2  0     0  0
 25  8  2  0     0  0
 26 20  1  0     0  0
 27 15  2  0     0  0
 28 15  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 28  2  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
 20 22  1  0     0  0
  3  8  1  0     0  0
 31 25  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

  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 TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
6.45593195564972

$$$$

          11280715142D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.4292   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7125   -2.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7250   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9875   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    1.9250    0.0000 C   0  0  0  0  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 18  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 17  1  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 15  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21  9  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.07572071393812

><pIC50 value against TTDC00076>
6.95467702121334

$$$$

          11280715092D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.7375   -3.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4292   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.6542    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.0250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2250   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  5  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  4  1  0     0  0
 13  8  2  0     0  0
 14 24  1  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 20  1  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 27  2  0     0  0
 22 20  1  0     0  0
  7  6  1  0     0  0
 14 26  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.53760200210104

><pIC50 value against TTDC00076>
7.15490195998574

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.4792    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 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  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  5  1  0     0  0
 13  8  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 20 21  2  0     0  0
  4  7  1  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.61978875828839

><pIC50 value against TTDC00076>
8.42021640338319

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -3.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -4.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8750   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -1.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3500   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.0875    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 13  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  2  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  3  2  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22  9  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28  8  1  0     0  0
 29 21  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
  4  7  1  0     0  0
 10  9  2  0     0  0
 25 27  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.67778070526608

$$$$

  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 TTDC00150>
8.56863623584101

><pIC50 value against TTDC00076>
6.44855000202713

$$$$

          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 TTDC00150>
8.52287874528034

><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 TTDC00150>
9.30102999566398

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    2.9750   -3.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6875   -2.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3250   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  2  1  0     0  0
 13 14  2  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.85078088734462

><pIC50 value against TTDC00076>
6.34969247686806

$$$$

          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 TTDC00150>
7.67778070526608

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0417    0.0000 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  4  1  0     0  0
  7  3  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  8  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  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 19  1  0     0  0
 24 16  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 19 21  2  0     0  0
  4  5  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.82390874094432

><pIC50 value against TTDC00076>
8.74472749489669

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    7.7292   -9.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0167  -10.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4500  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000  -10.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292  -10.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -8.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -9.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -10.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -10.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.3542    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 24  1  0     0  0
 22 20  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 12  9  1  0     0  0
 17 16  2  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

          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 TTDC00150>
6.18708664335714

><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 TTDC00150>
7.43179827593301

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

  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 TTDC00150>
8.56863623584101

><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 TTDC00150>
7.63827216398241

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          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 TTDC00150>
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 TTDC00150>
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 TTDC00150>
8.72124639904717

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.1042   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3917   -4.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8292   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.2500   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -4.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    5.5375   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9625    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 18  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 29  2  0     0  0
 22 33  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 11  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
 31 20  2  0     0  0
 32 20  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 22  1  0     0  0
 36 35  1  0     0  0
 12  7  1  0     0  0
 18 24  2  0     0  0
 34 22  2  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00150>
8.92081875395237

><pIC50 value against TTDC00076>
9.10237290870956

$$$$

          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 TTDC00150>
5.48678239993206

><pIC50 value against TTDC00076>
5.15926676538819

$$$$

          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 TTDC00150>
7.76955107862173

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.3375   -0.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6292   -1.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.7417    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.2208   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.6000    0.0000 C   0  0  0  0  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  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 13  2  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 22 25  2  0     0  0
  7  9  1  0     0  0
 34 32  2  0     0  0
 20 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
7.92081875395237

><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
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    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 TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    2.9750   -3.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6875   -2.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3250   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7083   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 19  2  0     0  0
 18 11  2  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 18 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.4089353929735

><pIC50 value against TTDC00076>
7.45593195564972

$$$$

  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
   -2.5443    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.4945   -0.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -0.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6616   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7808   -2.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4754   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    3.0862   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.3916   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 29 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00150>
9.72124639904717

><pIC50 value against TTDC00076>
8

$$$$

          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 TTDC00150>
6.68613277963085

><pIC50 value against TTDC00076>
6.34998404752816

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.0750   -5.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -5.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.7667    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
    4.5125   -5.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3042   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.9125    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  4  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 13  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 30  1  0     0  0
 35 29  2  0     0  0
 36 34  2  0     0  0
 22 20  2  0     0  0
  8 11  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.94692155651658

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    4.1792   -0.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4542   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9000    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000    3.0833    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 18  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  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 19  1  0     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.73282827159699

><pIC50 value against TTDC00076>
6.1232050237993

$$$$

          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 TTDC00150>
7.18708664335714

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          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 TTDC00150>
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
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    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 TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715142D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    2.8917   -0.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1750   -0.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1875   -1.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4667    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.3125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4875   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 25  1  0     0  0
 10  9  3  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 24  2  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  2  1  0     0  0
 20 22  2  0     0  0
 21 15  2  0     0  0
 22 16  1  0     0  0
 23 13  1  0     0  0
 24 17  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 10  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 32  2  0     0  0
 31 17  2  0     0  0
 32 31  1  0     0  0
 20 21  1  0     0  0
 30 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          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 TTDC00150>
9

><pIC50 value against TTDC00076>
8.43179827593301

$$$$

  SciTegic06141115222D

 21 21  0  0  0  0            999 V2000
    6.5755   -4.2198    0.0000 C   0  0
    6.5729   -3.3883    0.0000 C   0  0
    5.8525   -2.9766    0.0000 C   0  0
    5.1343   -3.3953    0.0000 C   0  0
    5.1411   -4.2301    0.0000 C   0  0
    5.8620   -4.6380    0.0000 C   0  0
    7.2956   -4.6310    0.0000 O   0  0
    8.0117   -4.2129    0.0000 C   0  0
    8.7318   -4.6239    0.0000 C   0  0
    9.4549   -5.0357    0.0000 C   0  0
   10.1771   -5.4470    0.0000 C   0  0
    4.4137   -2.9853    0.0000 S   0  3
    3.6982   -3.4043    0.0000 C   0  0
    2.9776   -2.9941    0.0000 C   0  0
    2.2621   -3.4131    0.0000 N   0  0
    2.9725   -2.1650    0.0000 O   0  0
    1.5414   -3.0031    0.0000 O   0  0
    3.7034   -4.2335    0.0000 C   0  0
    4.4162   -2.1568    0.0000 O   0  5
    2.9879   -4.6525    0.0000 C   0  0
    4.4240   -4.6436    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  4 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 15 17  1  0
 13 18  1  0
  8  9  1  0
 12 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  3  0
 18 21  1  0
M  CHG  2  12   1  19  -1
M  END

><pIC50 value against TTDC00150>
6.66554624884907

><pIC50 value against TTDC00076>
6.39902710431325

$$$$

          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 TTDC00150>
9.04575749056067

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    6.6750   -5.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -7.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.8917    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
    4.7292   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -5.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -7.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -8.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -9.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -10.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  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 10  1  0     0  0
 24  9  2  0     0  0
 25  8  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 19 21  2  0     0  0
  4  8  1  0     0  0
 31 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
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 TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
5.30980391997149

$$$$

          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 TTDC00150>
7.50863830616573

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

  SciTegic01161211212D

 27 29  0  0  0  0            999 V2000
   12.3880  -11.9335    0.0000 C   0  0
   11.6708  -12.3421    0.0000 C   0  0
   11.6661  -13.1630    0.0000 C   0  0
   12.3769  -13.5814    0.0000 N   0  0
   13.1005  -12.3457    0.0000 C   0  0
   11.6732  -11.5236    0.0000 S   0  0
   13.1031  -11.5195    0.0000 C   0  0
   13.1051  -13.1707    0.0000 C   0  0
   10.9594  -11.9385    0.0000 C   0  0
   10.2452  -11.5239    0.0000 C   0  0
    9.5319  -11.9381    0.0000 C   0  0
    9.5339  -12.7646    0.0000 C   0  0
   10.2551  -13.1751    0.0000 C   0  0
   10.9655  -12.7585    0.0000 C   0  0
   11.2538  -10.8035    0.0000 O   0  0
   12.0794  -10.8035    0.0000 O   0  0
    8.8207  -13.1804    0.0000 O   0  0
    8.1040  -12.7707    0.0000 C   0  0
    8.1056  -11.9472    0.0000 C   0  0
    7.3898  -11.5376    0.0000 C   0  0
    6.6756  -11.9535    0.0000 C   0  0
    6.6818  -12.7833    0.0000 C   0  0
    7.3982  -13.1893    0.0000 C   0  0
    5.9582  -11.5447    0.0000 Cl  0  0
   13.8186  -11.9314    0.0000 N   0  0
   13.1021  -10.6939    0.0000 O   0  0
   14.5330  -11.5177    0.0000 O   0  0
  6  1  1  0
 13 14  2  0
 14  9  1  0
  6 15  2  0
  1  7  1  0
  6 16  2  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
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    5.1292   -2.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4167   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5417   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.7167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1000   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  2  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  2  0     0  0
 11 21  1  0     0  0
 12  5  1  0     0  0
 13  5  1  0     0  0
 14 12  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23  4  1  0     0  0
 24 14  1  0     0  0
 25 26  1  0     0  0
 26 18  2  0     0  0
 27 17  1  0     0  0
 28 16  1  0     0  0
 29 25  1  0     0  0
 30 11  1  0     0  0
 31 29  1  0     0  0
 27 25  2  0     0  0
 10 14  1  0     0  0
 22 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.6917   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8667   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6042   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.0875    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.4375    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14  6  2  0     0  0
 15 26  2  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19  7  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 16  1  0     0  0
 25  5  1  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 31  2  0     0  0
 29 17  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 22 21  2  0     0  0
 10 13  1  0     0  0
 15 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          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 TTDC00150>
7.48148606012211

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   10.7250   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0125   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
   11.4417   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5917   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4250   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4542   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1542   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8750   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1542    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5875    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.2375    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 25  1  0     0  0
 22 11  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 12  7  1  0     0  0
 18 19  2  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

  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 TTDC00150>
9.60205999132796

><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 TTDC00150>
9.48148606012211

><pIC50 value against TTDC00076>
9.11350927482752

$$$$

  CDK    9/16/09,9:59

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.5374  -22.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143  -23.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168  -24.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3465  -24.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676  -23.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3584  -22.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5926  -23.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0003  -24.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0099  -22.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8348  -22.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6022  -22.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253  -24.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348  -24.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2444  -23.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893  -23.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8675  -24.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0425  -24.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207  -24.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958  -24.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740  -25.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491  -25.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
  8 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
5.88605664769316

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

  CDK    9/16/09,9:58

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0312  -16.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299  -16.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429  -17.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410  -15.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591  -16.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602  -16.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761  -17.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916  -16.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865  -16.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  1  0  0  0  0 
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 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

  SciTegic01161211243D

 34 36  0  0  0  0            999 V2000
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 31 34  1  0
M  END

><pIC50 value against TTDC00150>
8.08618614761628

><pIC50 value against TTDC00076>
5.95860731484178

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00150>
8.11350927482752

><pIC50 value against TTDC00076>
5.54363396687096

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
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  6 13  1  0
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M  END

><pIC50 value against TTDC00150>
8.23657200643706

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
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 16 17  1  0
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M  END

><pIC50 value against TTDC00150>
9.22184874961636

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
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 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 TTDC00150>
7.67778070526608

><pIC50 value against TTDC00076>
8.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   10.5667   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8542   -3.1125    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4375   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3000   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7125    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7125    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4250    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8542    2.2458    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11 19  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 24  1  0     0  0
 20 23  2  0     0  0
 21 17  1  0     0  0
 22 25  2  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 16  1  0     0  0
 26 15  2  0     0  0
 27 12  1  0     0  0
 28 22  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 28  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
 14  7  1  0     0  0
 26 22  1  0     0  0
 20 11  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          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 TTDC00150>
7.82390874094432

><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 TTDC00150>
7.82390874094432

><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 TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
6.43179827593301

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    9.4167  -10.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7042  -10.5292    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1417  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -8.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1167  -11.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2917  -11.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -9.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542  -11.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500  -10.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -8.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667  -10.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8 17  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12 23  2  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19 14  1  0     0  0
 20  6  1  0     0  0
 21  6  2  0     0  0
 22 20  2  0     0  0
 23 21  1  0     0  0
 24  8  1  0     0  0
 25 24  1  0     0  0
 26 15  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
 18  8  1  0     0  0
 22 12  1  0     0  0
 30 31  1  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280714532D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.2542    0.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5417    0.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9750   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.9958    0.0000 C   0  0  0  0  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  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  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 11  1  0     0  0
 20  5  1  0     0  0
 21 24  1  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 22  2  0     0  0
 32 22  1  0     0  0
 33 27  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 21 23  2  0     0  0
  7  9  1  0     0  0
 36 35  2  0     0  0
 26 11  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
10

$$$$

          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 TTDC00150>
7.67778070526608

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
8.30102999566398

><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 TTDC00150>
7.85387196432176

><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 TTDC00150>
5.80410034759077

><pIC50 value against TTDC00076>
5.50723961097316

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.4250   -6.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3750   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -7.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8042   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -9.0125    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6792   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  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 26  1  0     0  0
 12 11  3  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 23 21  2  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.15428198203334

><pIC50 value against TTDC00076>
6.41005039867429

$$$$

  CDK    9/16/09,9:58

 32 34  0  0  0  0  0  0  0  0999 V2000
   13.1912  -16.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061  -15.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6172  -15.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4981  -14.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3217  -16.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3197  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0302  -15.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0388  -14.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3309  -14.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6232  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568  -14.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7639  -13.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4819  -12.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1952  -12.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9127  -12.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4883  -17.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871  -18.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -18.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1981  -16.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9163  -17.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174  -18.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333  -18.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3486  -18.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3435  -17.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6271  -16.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779  -15.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7735  -16.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7729  -16.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594  -17.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446  -16.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6352  -19.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218  -19.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 21  2  0  0  0  0 
  2  5  2  0  0  0  0 
 20 19  2  0  0  0  0 
 19 16  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  3  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 
 19  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 16 27  1  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  3  0  0  0  0 
 27 29  1  0  0  0  0 
  2  4  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 22 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
7.48148606012211

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
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
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.88605664769316

><pIC50 value against TTDC00076>
7.39794000867204

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.7804   -6.6232    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4914   -6.2047    0.0000 C   0  0  1  0  0  0           0  0  0
   14.4845   -5.3797    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1955   -4.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7666   -4.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2093   -6.6112    0.0000 P   0  0  3  0  0  0           0  0  0
   15.7917   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7082   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7133   -7.2705    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0625   -6.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3458   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6535   -6.9331    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4732   -5.5012    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3475   -4.9720    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6317   -4.5596    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9151   -4.9740    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9189   -5.8052    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6353   -6.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1996   -4.5634    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1997   -3.7342    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4850   -3.3236    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7706   -3.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7755   -4.5673    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4908   -4.9741    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0545   -3.3284    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0512   -2.5034    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7641   -2.0881    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3351   -2.0938    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
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  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
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 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
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 23 24  2  0     0  0
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  1  2  1  0     0  0
 22 25  1  0     0  0
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 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 TTDC00150>
8.3767507096021

><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
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   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 TTDC00150>
6.27818938478745

><pIC50 value against TTDC00076>
6.3829996588791

$$$$

  SciTegic01161211243D

 37 39  0  0  0  0            999 V2000
    4.1005  -11.7791    0.0000 C   0  0
    4.0993  -12.6068    0.0000 C   0  0
    4.8122  -13.0196    0.0000 C   0  0
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    6.2276   -9.6990    0.0000 C   0  0
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    5.5197  -20.0221    0.0000 Cl  0  0
  7  9  2  0
  8 19  1  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 11  8  1  6
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
  3 23  1  0
 12 14  1  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 13 17  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00150>
8.85387196432176

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

  SciTegic04301217312D

 57 62  0  0  0  0            999 V2000
    4.8346  -12.5283    0.0000 S   0  0
    5.2499  -11.8155    0.0000 O   0  0
    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
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   -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
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   -8.7882  -11.8035    0.0000 C   0  0
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   -1.0424  -12.0535    0.0000 C   0  0
   -0.6326  -12.7695    0.0000 O   0  0
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    3.3661  -12.5995    0.0000 C   0  0
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    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
 33 34  1  0
  4  8  1  0
 34 35  1  0
 17 18  1  0
 35 36  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
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 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 TTDC00150>
7.67778070526608

><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
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   -0.6937   -3.3372    0.0000 C   0  0
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   -3.5493   -2.5130    0.0000 O   0  0
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   -2.8427   -6.2243    0.0000 C   0  0
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    5.0125   -4.1458    0.0000 F   0  0
   -3.5586   -6.6343    0.0000 C   0  0
   -2.1297   -6.6393    0.0000 O   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
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 23 24  2  0
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 12 13  2  0
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 13 14  1  0
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 14 15  2  0
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 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 TTDC00150>
9.69897000433602

><pIC50 value against TTDC00076>
10

$$$$

  CDK    9/16/09,9:58

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.0058  -26.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7218  -25.6043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338  -25.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132  -24.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378  -26.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1372  -25.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488  -25.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573  -24.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485  -23.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398  -24.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5765  -23.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5835  -23.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026  -22.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0168  -22.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7354  -21.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2959  -28.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5122  -27.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7670  -26.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
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 16 17  2  0  0  0  0 
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 17 18  1  0  0  0  0 
 18 26  2  0  0  0  0 
  2  5  2  0  0  0  0 
 25 19  2  0  0  0  0 
 19 16  1  0  0  0  0 
 19  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 20  1  0  0  0  0 
 10  3  1  0  0  0  0 
 16 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  3  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 25  1  0  0  0  0 
  2  4  2  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
6.82390874094432

><pIC50 value against TTDC00076>
6.61261017366127

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.1417   -3.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8542   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 21  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 28  2  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 16 17  2  0     0  0
 22 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.04575749056067

><pIC50 value against TTDC00076>
6.92081875395237

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    5.2417   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -2.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.1667    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
    0.6917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -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  1  1  0     0  0
  5  2  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14 11  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 22  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.07058107428571

><pIC50 value against TTDC00076>
7.14874165128093

$$$$

  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 TTDC00150>
9.52287874528034

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.4167   -2.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2417   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4125   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5250   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9 24  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 13  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 12 14  2  0     0  0
 17 22  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.07058107428571

><pIC50 value against TTDC00076>
7.10237290870956

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    4.8750   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8375   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.0792    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
    7.4667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.7875    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 16 18  1  0     0  0
 10  7  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.3767507096021

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

          11280715052D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.7917   -6.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -9.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7542   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4875   -6.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0250   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -9.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16 26  2  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25  6  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 33  2  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 18  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 23 21  1  0     0  0
  5  8  1  0     0  0
 16 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.4089353929735

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
7.85387196432176

><pIC50 value against TTDC00076>
7.16749108729376

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    2.8917   -0.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1750   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1875   -1.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -2.3125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4875   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 24  1  0     0  0
  8  7  3  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 23  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26  8  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 31  2  0     0  0
 30 17  2  0     0  0
 31 30  1  0     0  0
 19 21  1  0     0  0
 29 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
6.88605664769316

$$$$

  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 TTDC00150>
5.53461714855158

><pIC50 value against TTDC00076>
5.99567862621736

$$$$

          11280715122D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9625    0.0000 C   0  0  0  0  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  3  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  1  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 13  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 17 20  2  0     0  0
  5 18  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.18708664335714

><pIC50 value against TTDC00076>
7.50863830616573

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0500   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 15  1  0     0  0
 12  8  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  5  1  0     0  0
 16 28  1  0     0  0
 17 12  2  0     0  0
 18 17  1  0     0  0
 19  7  2  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30  3  1  0     0  0
 31 32  2  0     0  0
 32 23  1  0     0  0
 33 22  2  0     0  0
 34 21  1  0     0  0
 35 31  1  0     0  0
 36 16  1  0     0  0
 37 18  2  0     0  0
 38 24  2  0     0  0
 39 35  1  0     0  0
 40 37  1  0     0  0
 41 38  1  0     0  0
 31 33  1  0     0  0
  8  6  2  0     0  0
 16 29  1  0     0  0
 18 24  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.7625    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -1.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
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  5  4  1  0     0  0
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  7  1  1  0     0  0
  8 12  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 25  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 30  2  0     0  0
 26 20  1  0     0  0
 27  3  1  0     0  0
 28 36  1  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 18  2  0     0  0
 32 28  1  0     0  0
 33 26  2  0     0  0
 34 26  1  0     0  0
 35 17  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 13  1  0     0  0
 31 25  1  0     0  0
 11 15  2  0     0  0
 24 13  1  0     0  0
 37 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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
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   -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 TTDC00150>
8.27572413039921

><pIC50 value against TTDC00076>
8.49485002168009

$$$$

          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 TTDC00150>
8.92081875395237

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

  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
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   -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
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    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0 
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 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
9.92081875395237

><pIC50 value against TTDC00076>
9.67778070526608

$$$$

  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
    6.2800    2.5495    0.0000 C   0  0
    5.5646    2.9586    0.0000 C   0  0
    6.9956    1.3038    0.0000 N   0  0
    6.9949    0.4779    0.0000 C   0  0
    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
    9.1287   -0.7594    0.0000 C   0  0
    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
    9.8437    0.4771    0.0000 C   0  0
    4.1382    2.9582    0.0000 S   0  0
    2.7092    2.9579    0.0000 C   0  0
    1.9949    2.5452    0.0000 N   0  0
    2.7090    3.7829    0.0000 O   0  0
    1.2803    2.9575    0.0000 O   0  0
    3.5500    3.5458    0.0000 O   0  0
    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 TTDC00150>
7.75696195131371

><pIC50 value against TTDC00076>
5.17392519729917

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.0167  -11.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3042  -11.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7375  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -9.7417    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6292   -7.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8875  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500  -12.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9542   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1792   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417  -11.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7292  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -11.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -8.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667  -11.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417  -10.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292  -10.5667    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  1  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 24  2  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23 27  2  0     0  0
 24 28  1  0     0  0
 25 22  1  0     0  0
 26 30  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 20  1  0     0  0
 30 21  2  0     0  0
 31 16  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 18  8  1  0     0  0
 26 29  2  0     0  0
 23 12  1  0     0  0
 15 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
6.49485002168009

><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 TTDC00150>
7.63827216398241

><pIC50 value against TTDC00076>
7.53760200210104

$$$$

  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 TTDC00150>
9.60205999132796

><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 TTDC00150>
10

><pIC50 value against TTDC00076>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    9.4167  -10.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7042  -10.5292    0.0000 S   0  0  3  0  0  0           0  0  0
   10.1417  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -8.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2917  -11.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167  -11.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1542  -11.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8500  -10.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7125   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -8.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417  -12.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.5667  -10.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542  -11.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292  -11.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2792   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 23  1  0     0  0
 19 16  1  0     0  0
 20 29  2  0     0  0
 21 22  1  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 34  2  0     0  0
 26 20  1  0     0  0
 27 11  1  0     0  0
 28 32  2  0     0  0
 29 33  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 21  1  0     0  0
 33 21  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 25  1  0     0  0
 12  7  1  0     0  0
 18 24  2  0     0  0
 35 25  1  0     0  0
 28 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    4.3667   -1.6500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1917   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8917   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5625   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 18  2  0     0  0
 16 22  2  0     0  0
 17 10  2  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 15  1  0     0  0
 27 25  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 17 15  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    6.0042  -19.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2875  -18.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542  -18.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542  -17.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -19.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875  -19.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167  -18.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167  -17.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667  -20.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667  -17.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875  -17.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375  -17.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4375  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -20.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417  -15.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1542  -20.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542  -19.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375  -20.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417  -16.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375  -16.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8750  -20.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375  -20.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542  -20.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -20.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250  -15.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542  -15.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917  -20.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042  -15.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542  -14.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  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 13  1  0     0  0
 10  9  3  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  4  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 11  2  0     0  0
 27 11  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 20 19  1  0     0  0
 25 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.72124639904717

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
7.65757731917779

><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 TTDC00150>
8.16749108729376

><pIC50 value against TTDC00076>
9.06048074738138

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -4.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5250   -3.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6167   -4.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    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  5  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 13  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 26  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  2  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 27  1  0     0  0
 26 30  2  0     0  0
 27 17  1  0     0  0
 28 31  1  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 19  2  0     0  0
 32 18  1  0     0  0
 33 16  1  0     0  0
 34 28  1  0     0  0
 35 34  1  0     0  0
 28 32  2  0     0  0
  4 25  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.20760831050175

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.0167   -6.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9250   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7542   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -9.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9542   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -9.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0667   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13 20  1  0     0  0
 14 11  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 26  1  0     0  0
 23 19  1  0     0  0
 24  3  1  0     0  0
 25 14  1  0     0  0
 26 18  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31  5  1  0     0  0
 32 12  1  0     0  0
 33 12  1  0     0  0
 34 12  1  0     0  0
 29 22  2  0     0  0
 10 14  1  0     0  0
 21 13  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.35654732351381

><pIC50 value against TTDC00076>
6.90308998699194

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.0167   -9.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8375   -9.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2250   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -8.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500  -10.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -8.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4625  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917  -11.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125  -11.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6625   -9.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -10.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -9.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.4375   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042  -10.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542  -10.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750  -11.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042  -10.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042  -12.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000  -11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  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 13  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13 17  1  0     0  0
 14 10  1  0     0  0
 15  2  1  0     0  0
 16  5  1  0     0  0
 17 25  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21 18  1  0     0  0
 22  9  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 20 18  1  0     0  0
 26 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.23657200643706

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.2875   -0.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5792   -0.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8542   -2.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -3.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625    1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 16  2  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 20  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 33  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 26 29  2  0     0  0
  8 10  1  0     0  0
 12 15  2  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

  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 TTDC00150>
9.52287874528034

><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 TTDC00150>
7.72124639904717

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          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 TTDC00150>
7.2572748686953

><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 TTDC00150>
6.56066730616974

><pIC50 value against TTDC00076>
6.4672456210075

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0375    0.0000 C   0  0  0  0  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 12  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  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  6  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 14  1  0     0  0
 21 13  1  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 26  2  0     0  0
 17 19  2  0     0  0
  6  8  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
8.11918640771921

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  8  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  5  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 11  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  5  1  0     0  0
 20  2  1  0     0  0
 21  4  1  0     0  0
 22 11  1  0     0  0
 23  6  2  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 23  1  0     0  0
 31 19  1  0     0  0
 32 22  1  0     0  0
 33 28  1  0     0  0
 24 25  2  0     0  0
 30 21  2  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          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 TTDC00150>
6.32790214206428

><pIC50 value against TTDC00076>
6.76955107862173

$$$$

          11280715142D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    3.0792   -0.7792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3667   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9417   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1000    2.9708    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 20  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
  2 15  1  0     0  0
 16  2  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 18 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.40230481407449

><pIC50 value against TTDC00076>
5.86106605974308

$$$$

          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 TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00150>
9.30102999566398

><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 TTDC00150>
6.31875876262441

><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 TTDC00150>
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 TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          11280714532D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.6625    0.8458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.8167    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
    2.6750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.1042    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  3  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15 11  1  0     0  0
 16  8  2  0     0  0
 17 28  2  0     0  0
 18  8  1  0     0  0
 19 14  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23 26  1  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 18  1  0     0  0
 28 19  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 22  2  0     0  0
 32 37  2  0     0  0
 33 19  2  0     0  0
 34 24  2  0     0  0
 35 24  1  0     0  0
 36 30  1  0     0  0
 37 33  1  0     0  0
 38 35  2  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 23 25  2  0     0  0
  7  9  1  0     0  0
 32 17  1  0     0  0
 29 11  2  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          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 TTDC00150>
7.69897000433602

><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 TTDC00150>
6.30102999566398

><pIC50 value against TTDC00076>
6.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.3500   -5.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -5.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6250   -6.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8375   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -8.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.8667   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 28  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12 14  1  0     0  0
 13  5  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 16 24  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19 18  2  0     0  0
 20  6  2  0     0  0
 21  6  1  0     0  0
 22  7  2  0     0  0
 23  7  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 34  2  0     0  0
 31  3  1  0     0  0
 32 15  1  0     0  0
 33 26  2  0     0  0
 34 27  1  0     0  0
 35 21  1  0     0  0
 36  5  1  0     0  0
 25 16  2  0     0  0
 11 15  1  0     0  0
 33 30  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.84771165561694

><pIC50 value against TTDC00076>
6.6345120151091

$$$$

          11280715142D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    6.6750   -3.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -4.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -6.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -4.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792  -10.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875  -11.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667  -11.5000    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  1  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17 21  1  0     0  0
 18  9  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 17  1  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 18  1  0     0  0
 30 10  2  0     0  0
 31  8  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
 37 36  2  0     0  0
 38 34  2  0     0  0
 39 33  1  0     0  0
 40 38  1  0     0  0
 26 27  2  0     0  0
  3  8  1  0     0  0
 37 31  1  0     0  0
 17 22  2  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.15490195998574

$$$$

          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 TTDC00150>
8.85387196432176

><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 TTDC00150>
5.70333480973847

><pIC50 value against TTDC00076>
5.70553377383841

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.2417   -0.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5292   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.3917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    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  3  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16 27  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  5  1  0     0  0
 22 14  1  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 34  2  0     0  0
 32 18  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 23 24  1  0     0  0
  6  9  1  0     0  0
 31 16  1  0     0  0
 30 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.8750   -1.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.6917    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  6  1  0     0  0
  6 17  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  3  2  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  8  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 25  2  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 34 30  2  0     0  0
 35 33  2  0     0  0
 24 26  1  0     0  0
  6  9  1  0     0  0
 11  7  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.56863623584101

><pIC50 value against TTDC00076>
7.65757731917779

$$$$

          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 TTDC00150>
8.50863830616573

><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 TTDC00150>
8

><pIC50 value against TTDC00076>
6.21183162885883

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.6875   -6.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8625   -6.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -6.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -8.3917    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26 14  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 22 19  2  0     0  0
 10 14  1  0     0  0
 34 35  2  0     0  0
 32 36  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

  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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          11290715122D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    7.2665   -5.5644    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2653   -6.3915    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9799   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6961   -6.3910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6932   -5.5608    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9781   -5.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5522   -5.1523    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8382   -5.5648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1239   -5.1526    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4066   -4.7398    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6902   -4.3275    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4107   -6.8001    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1510   -6.4454    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1914   -5.6218    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9249   -5.2450    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4982   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9654   -4.4213    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8575   -6.8696    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8412   -7.6951    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5440   -8.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2676   -7.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2839   -6.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5767   -6.4686    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  4 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  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
 18 19  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  9 10  3  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 13 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
5.69897000433602

><pIC50 value against TTDC00076>
5.52287874528034

$$$$

          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 TTDC00150>
8.55284196865778

><pIC50 value against TTDC00076>
6.87942606879415

$$$$

          11280715142D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    4.6125   -0.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6250   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -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 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
  3 12  1  6     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
7.3767507096021

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    6.6750   -5.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -8.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -8.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1042   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5125   -5.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167   -9.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.5750    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  2  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  5  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 10  2  0     0  0
 26  8  2  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 21 22  2  0     0  0
  3  8  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00150>
9.88605664769316

><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 TTDC00150>
8.74472749489669

><pIC50 value against TTDC00076>
6.30102999566398

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
8

$$$$

  CDK    9/16/09,9:57

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.8348  -17.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359  -18.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211  -19.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047  -18.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075  -17.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229  -17.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105  -19.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243  -18.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167  -17.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125  -17.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083  -16.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493  -17.4543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667  -17.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375  -16.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590  -18.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -16.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831  -15.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542  -15.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844  -14.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969  -16.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120  -15.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555  -14.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390  -16.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  1 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  4  7  1  0  0  0  0 
 12 15  2  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  1  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  3  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 18 23  1  6  0  0  0 
M  END

><pIC50 value against TTDC00150>
7.01772876696043

><pIC50 value against TTDC00076>
6.10957898119909

$$$$

          11280715042D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    5.3500   -5.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5250   -5.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -8.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.5792   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000   -6.6000    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 20  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 13  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 17  1  0     0  0
 32  5  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 33  1  0     0  0
 37 33  2  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 37  1  0     0  0
 41 36  2  0     0  0
 42 38  2  0     0  0
 43 40  2  0     0  0
 14 21  1  0     0  0
 10 13  1  0     0  0
 39 42  1  0     0  0
 29 25  2  0     0  0
 41 43  1  0     0  0
M  END

><pIC50 value against TTDC00150>
5.75646589816794

><pIC50 value against TTDC00076>
5.46243274284732

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.8750   -1.7542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0417   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -5.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.8500    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  6  1  0     0  0
  6 17  1  0     0  0
  7 12  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  1  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27  8  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 23 25  2  0     0  0
  6  9  1  0     0  0
 11  7  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.67778070526608

><pIC50 value against TTDC00076>
7.76955107862173

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00150>
8.92081875395237

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
8

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          11280714472D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    3.6500   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042    0.0333    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8000   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8167    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 12  3  0     0  0
 12 28  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27  5  1  0     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 24 22  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
5.62397081827182

><pIC50 value against TTDC00076>
5.54867419151048

$$$$

  SciTegic04301217312D

 61 65  0  0  0  0            999 V2000
    3.0576   -4.9900    0.0000 N   0  0
    3.4861   -5.7091    0.0000 C   0  0
    4.3169   -5.6987    0.0000 C   0  0
    4.7277   -6.4108    0.0000 O   0  0
    5.5586   -6.4130    0.0000 C   0  0
    5.9694   -7.1250    0.0000 C   0  0
    6.8002   -7.1230    0.0000 O   0  0
    7.2110   -7.8391    0.0000 C   0  0
    8.0419   -7.8371    0.0000 C   0  0
    8.4528   -8.5494    0.0000 O   0  0
    9.2836   -8.5515    0.0000 C   0  0
    9.6943   -9.2634    0.0000 C   0  0
   10.5253   -9.2614    0.0000 O   0  0
   10.9361   -9.9740    0.0000 C   0  0
   11.7631   -9.9755    0.0000 C   0  0
   12.1782  -10.6883    0.0000 O   0  0
   13.0053  -10.6856    0.0000 C   0  0
   13.4205  -11.3986    0.0000 C   0  0
   14.2476  -11.4001    0.0000 O   0  0
   14.6585  -12.1128    0.0000 C   0  0
   15.4898  -12.1101    0.0000 C   0  0
   15.9007  -12.8230    0.0000 O   0  0
   16.7320  -12.8245    0.0000 C   0  0
   17.1429  -13.5374    0.0000 C   0  0
   17.9700  -13.5347    0.0000 O   0  0
   18.3852  -14.2476    0.0000 C   0  0
   19.2123  -14.2491    0.0000 C   0  0
   19.7721  -14.8649    0.0000 N   0  0
   20.5144  -14.5305    0.0000 N   0  0
   20.4327  -13.7117    0.0000 N   0  0
   19.6239  -13.5374    0.0000 C   0  0
   21.0589  -13.1628    0.0000 C   0  0
   20.8999  -12.3571    0.0000 C   0  0
   21.5220  -11.8205    0.0000 F   0  0
    1.8198   -2.8449    0.0000 C   0  0
    2.2322   -3.5592    0.0000 N   0  0
    1.1038   -1.6037    0.0000 N   0  0
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    1.8323   -0.3624    0.0000 O   0  0
    0.3819   -2.8543    0.0000 O   0  0
    3.2577   -2.8418    0.0000 O   0  0
    1.2282   -3.4312    0.0000 C   0  0
    0.4494   -3.2145    0.0000 C   0  0
   -0.1337   -3.7917    0.0000 C   0  0
    0.0739   -4.5802    0.0000 C   0  0
    0.8488   -4.8046    0.0000 C   0  0
    1.4366   -4.2260    0.0000 C   0  0
   -0.5089   -5.1549    0.0000 O   0  0
   -0.3059   -5.9451    0.0000 C   0  0
   -0.8925   -6.5207    0.0000 C   0  0
   -0.6942   -7.3101    0.0000 C   0  0
    0.0965   -7.5471    0.0000 C   0  0
    0.6886   -6.9716    0.0000 C   0  0
    0.4833   -6.1718    0.0000 C   0  0
    1.8168   -4.2756    0.0000 C   0  0
    2.2299   -4.9878    0.0000 C   0  0
    3.4738   -4.2738    0.0000 C   0  0
    3.0591   -3.5596    0.0000 C   0  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 40 41  1  0
 46 47  1  0
 37 38  1  0
 47 48  2  0
 41 42  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 38 43  2  0
 48 51  1  0
 35 36  1  0
 51 52  1  0
 39 44  2  0
 52 53  2  0
 37 41  1  0
 53 54  1  0
 38 35  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 35 39  1  0
 35 45  1  0
 39 40  1  0
 45 46  2  0
 36 58  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 36 61  1  0
 58 59  1  0
 59  1  1  0
  1 60  1  0
 60 61  1  0
M  END

><pIC50 value against TTDC00150>
7.0268721464003

><pIC50 value against TTDC00076>
7.13076828026902

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -4.0833   -6.1542    0.0000 C   0  0
   -4.8000   -6.5625    0.0000 C   0  0
   -4.8047   -7.3828    0.0000 C   0  0
   -4.0944   -7.8009    0.0000 O   0  0
   -3.3777   -7.3926    0.0000 C   0  0
   -3.3713   -6.5661    0.0000 C   0  0
   -2.6514   -6.1541    0.0000 C   0  0
   -2.6526   -6.9815    0.0000 C   0  0
   -1.9378   -7.3944    0.0000 C   0  0
   -1.2213   -6.9810    0.0000 C   0  0
   -1.2242   -6.1505    0.0000 C   0  0
   -1.9396   -5.7414    0.0000 C   0  0
   -0.5085   -7.3962    0.0000 N   0  0
   -0.5092   -8.2221    0.0000 C   0  0
    0.2018   -8.6334    0.0000 C   0  0
    0.9180   -8.2233    0.0000 N   0  0
    0.9187   -7.3973    0.0000 C   0  0
    0.2032   -6.9815    0.0000 C   0  0
    1.6278   -8.6333    0.0000 C   0  0
    1.6246   -9.4594    0.0000 C   0  0
    2.3373   -9.8734    0.0000 C   0  0
    3.0537   -9.4624    0.0000 C   0  0
    3.0528   -8.6332    0.0000 C   0  0
    2.3395   -8.2229    0.0000 C   0  0
   -3.3660   -5.7418    0.0000 S   0  0
   -4.7949   -5.7421    0.0000 C   0  0
   -5.5093   -6.1548    0.0000 N   0  0
   -4.7951   -4.9171    0.0000 O   0  0
   -6.2261   -5.7425    0.0000 O   0  0
   -3.9542   -5.1542    0.0000 O   0  0
   -2.7833   -5.1542    0.0000 O   0  0
    2.3391   -7.3979    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
 24 32  1  0
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
5.67985371388895

$$$$

  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 TTDC00150>
8.53760200210104

><pIC50 value against TTDC00076>
7.08460016478773

$$$$

          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 TTDC00150>
5.87289520163519

><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 TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.85387196432176

$$$$

          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 TTDC00150>
7.16115090926274

><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 TTDC00150>
6.28483264215154

><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 TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.7281583934635

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.7792   -1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5042   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8875    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1125   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.9917    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  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 22  1  0     0  0
 10  9  3  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 12  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 23  1  0     0  0
 23 18  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 10  1  0     0  0
 19 18  1  0     0  0
  5 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

          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 TTDC00150>
9.04575749056067

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
9.1249387366083

><pIC50 value against TTDC00076>
7.92081875395237

$$$$

  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 TTDC00150>
7.25963731050576

><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 TTDC00150>
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 TTDC00150>
8.50863830616573

><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 TTDC00150>
5.56863623584101

><pIC50 value against TTDC00076>
6.16115090926275

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.7375   -3.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4292   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.6625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -5.6542    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.0250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  5  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  4  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 12  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 19  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
 20 18  1  0     0  0
  7  6  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.36957212497498

><pIC50 value against TTDC00076>
6.62708799702989

$$$$

          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 TTDC00150>
6.85387196432176

><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 TTDC00150>
8.92081875395237

><pIC50 value against TTDC00076>
8.36653154442041

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.3667   -3.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1875   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10  8  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  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 10  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 24  1  0     0  0
 15 16  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11290715122D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.3765   -0.8106    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1530   -1.4405    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.3036    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2520   -0.5318    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7263    0.1041    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0891   -0.0323    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4520    0.9729    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4520    0.1408    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7336   -0.2740    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0198    0.1381    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0198    0.9711    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7325    1.3826    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1614    1.3825    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1614    2.2128    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3053   -0.2744    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8922    0.4412    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7172   -0.9877    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0666   -1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8790   -1.4901    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0656   -0.3956    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5905   -1.0321    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2983   -1.8013    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8217   -2.4380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6364   -2.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -1.5258    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3996   -0.8921    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1614   -2.9391    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.4425    2.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7280    3.0404    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7844   -2.4085    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3147   -3.0405    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  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
  7 13  1  0     0  0
 13 14  1  0     0  0
 10 15  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  1 18  1  0     0  0
 18 19  2  0     0  0
  4 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 24 27  1  0     0  0
 14 28  1  0     0  0
 28 29  3  0     0  0
 18 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11290715122D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.3848   -0.4506    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0320   -1.1676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8540   -1.1641    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2678   -0.4487    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8510    0.2678    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0226    0.2660    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1108    1.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2557    1.0133    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6215    0.4822    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8421    0.7646    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6999    1.5829    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3362    2.1105    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7421    2.3591    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5988    3.1716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2101    0.2343    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6798    0.8662    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7404   -0.3977    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2035   -1.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9799   -0.8646    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0928   -0.4487    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5051   -1.1629    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0923   -1.8712    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5032   -2.5858    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3266   -2.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7421   -1.8684    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3288   -1.1569    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8236    3.4537    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7391   -3.3032    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3264   -4.0181    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0483    3.7359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2731    4.0181    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0568   -1.9554    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6866   -2.4883    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  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
  7 13  1  0     0  0
 13 14  1  0     0  0
 10 15  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  1 18  1  0     0  0
 18 19  2  0     0  0
  4 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 14 27  1  0     0  0
 24 28  1  0     0  0
 28 29  1  0     0  0
 27 30  3  0     0  0
 30 31  1  0     0  0
 18 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.39794000867204

><pIC50 value against TTDC00076>
6.7851561519523

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    6.3750   -2.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1917   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  5  1  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 16  2  0     0  0
 16 18  1  0     0  0
 17  2  1  0     0  0
 18  9  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 10  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 25  2  0     0  0
 19 21  2  0     0  0
 15 10  1  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715042D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    4.6917   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -8.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -8.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1042   -9.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2875   -8.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 11  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 17  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 32  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 20  1  0     0  0
 31  7  1  0     0  0
 32 21  1  0     0  0
 33 27  1  0     0  0
 34 36  2  0     0  0
 35 15  2  0     0  0
 36 35  1  0     0  0
 37 40  2  0     0  0
 38 21  2  0     0  0
 39 33  1  0     0  0
 40 38  1  0     0  0
 29 27  1  0     0  0
  6  9  1  0     0  0
 19 37  1  0     0  0
 12 34  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
9

$$$$

  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 TTDC00150>
6.0268721464003

><pIC50 value against TTDC00076>
5.50863830616573

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.8917   -2.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0750   -3.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8917   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -6.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -6.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6292   -2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5250   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.4625    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  5  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  3  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  4  2  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 13 27  1  1     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 28  2  0     0  0
 33 31  2  0     0  0
 22 23  1  0     0  0
 21  5  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.98296666070122

><pIC50 value against TTDC00076>
8.03621217265444

$$$$

          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 TTDC00150>
6.37986394502624

><pIC50 value against TTDC00076>
6.17979854051436

$$$$

  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 TTDC00150>
5.56863623584101

><pIC50 value against TTDC00076>
6.38721614328026

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    8.2250   -8.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5125   -9.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9417   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9542   -9.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -8.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -8.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    5.1542   -2.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4417   -2.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7250   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -3.7417    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  3  2  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  5  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 28  1  0     0  0
 17  2  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 11  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 21 20  1  0     0  0
 27 18  2  0     0  0
 16 29  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.85387196432176

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    7.2648  -23.4588    0.0000 C   0  0
    8.0926  -23.4592    0.0000 S   0  0
    8.5040  -24.1740    0.0000 N   0  0
    7.8708  -22.6559    0.0000 O   0  0
    8.8020  -23.0403    0.0000 O   0  0
    8.0919  -24.8885    0.0000 C   0  0  1  0  0  0
    7.3788  -25.3037    0.0000 C   0  0  1  0  0  0
    8.0933  -25.7158    0.0000 C   0  0  2  0  0  0
    8.5021  -26.4293    0.0000 C   0  0
    8.0881  -27.1446    0.0000 C   0  0
    8.4993  -27.8583    0.0000 C   0  0
    9.3284  -27.8585    0.0000 C   0  0
    9.7395  -27.1401    0.0000 C   0  0
    9.3247  -26.4267    0.0000 C   0  0
    8.8020  -25.3040    0.0000 C   0  0
    8.8043  -26.1276    0.0000 O   0  0
    6.7777  -22.7922    0.0000 S   0  0
    5.9903  -23.0477    0.0000 C   0  0
    5.9900  -23.8755    0.0000 C   0  0
    6.7771  -24.1316    0.0000 C   0  0
    5.3231  -22.5677    0.0000 N   0  0
    5.3234  -21.7442    0.0000 N   0  0
    4.5402  -21.4893    0.0000 C   0  0
    4.0557  -22.1554    0.0000 C   0  0
    4.5396  -22.8219    0.0000 C   0  0
    3.2321  -22.1551    0.0000 Cl  0  0
    6.5552  -25.3053    0.0000 C   0  0
    9.5177  -24.8898    0.0000 O   0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8  9  1  1
  6 15  1  1
 15 16  2  0
  1 17  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  1  2  0
 21 22  1  0
  2  5  2  0
  3  6  1  0
  7  6  1  0
  8  7  1  0
  6  8  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 18 21  1  0
  9 10  2  0
 24 26  1  0
 10 11  1  0
  7 27  1  1
 11 12  2  0
 15 28  1  0
M  END

><pIC50 value against TTDC00150>
8.46852108295774

><pIC50 value against TTDC00076>
7.23657200643706

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
7.30102999566398

><pIC50 value against TTDC00076>
5.74787544749436

$$$$

  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 TTDC00150>
9.20065945054642

><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 TTDC00150>
8.14266750356873

><pIC50 value against TTDC00076>
7.11350927482752

$$$$

  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 TTDC00150>
7.94309514866353

><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 TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
10

$$$$

          11280715482D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    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 14  1  0     0  0
  5  3  1  0     0  0
  6  3  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 24  1  0     0  0
 13 12  3  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27 13  1  0     0  0
 22 20  2  0     0  0
  6  4  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.65757731917779

><pIC50 value against TTDC00076>
7.05551732784983

$$$$

          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 TTDC00150>
7.69897000433602

><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 TTDC00150>
7.74232142513082

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

          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 TTDC00150>
6.74472749489669

><pIC50 value against TTDC00076>
7.04575749056067

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.5542  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417  -10.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2750  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -8.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4250  -11.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -11.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -6.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2875  -11.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792  -10.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042  -10.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -8.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 29  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 21  2  0     0  0
 20 26  2  0     0  0
 21 16  1  0     0  0
 22 15  2  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 14  7  1  0     0  0
 22 19  1  0     0  0
 27 20  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
7.01772876696043

><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 TTDC00150>
8.48148606012211

><pIC50 value against TTDC00076>
8.38721614328026

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -0.0750   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7875   -2.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6417   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -0.3000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2083   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6500   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542    2.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3625   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    3.4083    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 26  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 12  7  1  0     0  0
 20 19  1  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

  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 TTDC00150>
6.58502665202918

><pIC50 value against TTDC00076>
5.13667713987954

$$$$

          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 TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          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 TTDC00150>
7.61978875828839

><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 TTDC00150>
7.92081875395237

><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 TTDC00150>
7.2839966563652

><pIC50 value against TTDC00076>
6.18045606445813

$$$$

  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 TTDC00150>
6.67162039656126

><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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    0.8375   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1250   -1.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5542   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    2.7125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9875   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5958   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 25  2  0     0  0
 19 20  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 11  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 12  7  1  0     0  0
 19 21  2  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          11290715122D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    8.3027   -9.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3016  -10.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0164  -10.9610    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7328  -10.5477    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7300   -9.7172    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0146   -9.3080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5882   -9.3085    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8738   -9.7211    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1592   -9.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -8.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4480  -10.9591    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1583  -11.3708    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8605  -10.2446    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0388  -11.6755    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8735  -10.9596    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5873  -11.3733    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8749  -10.1346    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3025  -10.9620    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1569  -12.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8707  -12.6096    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5859  -12.1983    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2996  -12.6120    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0148  -12.2007    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7286  -12.6145    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 12 15  2  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  4 12  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.30102999566398

><pIC50 value against TTDC00076>
5.60205999132796

$$$$

          11280715142D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    3.9500    0.0208    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2292   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417   -1.2375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5250    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -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 20  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
  3 12  1  6     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 15  1  0     0  0
 22  7  1  0     0  0
 23 12  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.06550154875643

><pIC50 value against TTDC00076>
6.10957898119909

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
6.70996538863748

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

><pIC50 value against TTDC00150>
9.22184874961636

><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 TTDC00150>
5.15490195998574

><pIC50 value against TTDC00076>
7

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    3.6167   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -5.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -5.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.2417    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 26  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 12  7  1  0     0  0
 20 19  1  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280715242D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    4.8750   -2.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  3  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 20  1  0     0  0
 17 15  1  0     0  0
  9 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.76955107862173

><pIC50 value against TTDC00076>
8.16115090926274

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    4.8750   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -1.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -6.2292    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 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  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  8  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 19 21  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.72124639904717

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          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 TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
9.15490195998574

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.4792    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 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  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  8  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 13  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 29  2  0     0  0
 20 21  2  0     0  0
  4  7  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.88605664769316

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

  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 TTDC00150>
7.38721614328026

><pIC50 value against TTDC00076>
5.63827216398241

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    6.3750   -2.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1917   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.0625    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  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14 19  1  0     0  0
 15 20  2  0     0  0
 16  2  1  0     0  0
 17  5  1  0     0  0
 18 22  1  0     0  0
 19 17  2  0     0  0
 20 17  1  0     0  0
 21 11  1  0     0  0
 22 12  2  0     0  0
 23 10  1  0     0  0
 24 18  1  0     0  0
 25 13  2  0     0  0
 26 13  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
 18 21  2  0     0  0
  9 14  2  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          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 TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.9667    1.7208    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2542    1.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8375    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167    0.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    4.1667    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  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  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  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20  5  1  0     0  0
 21 23  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 15  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 22  1  0     0  0
 33 22  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 36 32  2  0     0  0
 37 35  2  0     0  0
 21 24  1  0     0  0
  7  9  1  0     0  0
 37 36  1  0     0  0
 26 10  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          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 TTDC00150>
9.02227639471115

><pIC50 value against TTDC00076>
8.27572413039921

$$$$

          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 TTDC00150>
6.58502665202918

><pIC50 value against TTDC00076>
6.88605664769316

$$$$

          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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.67571754470231

$$$$

          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 TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
6.1266793981846

$$$$

          11280715162D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0500   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -3.1750    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9500   -2.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6250   -3.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8 18  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  5  1  0     0  0
 16 30  1  0     0  0
 17  9  1  0     0  0
 18 32  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 36  1  0     0  0
 33  3  1  0     0  0
 34 37  1  0     0  0
 35 23  1  0     0  0
 36 24  2  0     0  0
 37 22  2  0     0  0
 38 21  1  0     0  0
 39 20  1  0     0  0
 40 34  1  0     0  0
 41 16  1  0     0  0
 42 40  1  0     0  0
 34 38  2  0     0  0
  9  6  2  0     0  0
 16 31  1  0     0  0
 32 35  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   13.2875   -0.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   12.5750   -1.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   14.0042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9875   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2875    0.9875    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0167   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7167   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4375   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125    0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2875    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5750    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.5833    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.36653154442041

$$$$

          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 TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

  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 TTDC00150>
5.95860731484178

><pIC50 value against TTDC00076>
5.07058107428571

$$$$

          11280714472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.4083   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1208   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4083   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.7250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4083   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -3.7250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1208   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2708   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.7417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  2  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  2  0     0  0
 11 31  1  0     0  0
 12 11  3  0     0  0
 13 23  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16 14  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 20  2  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
 33 13  1  0     0  0
 34 12  1  0     0  0
 29 27  2  0     0  0
 10 16  1  0     0  0
 13 24  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.59859945921846

><pIC50 value against TTDC00076>
6.77989191195995

$$$$

          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 TTDC00150>
7.29242982390206

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -0.1708   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8833   -1.0542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2958   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8750    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    3.0708    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 12  7  1  0     0  0
 17 19  2  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   13.8750  -12.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   13.1625  -13.2750    0.0000 S   0  0  3  0  0  0           0  0  0
   14.5917  -13.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667  -12.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5875  -12.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8792  -11.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4417  -12.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7417  -13.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5750  -13.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5875  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6042  -14.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3042  -12.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1917  -10.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7292  -13.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417  -12.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167  -12.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167  -12.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0250  -13.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3000  -11.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6042   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0167  -10.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875  -12.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6042   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6042   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1917   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6042   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0167   -8.4417    0.0000 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  1  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 11  6  1  0     0  0
 17 18  2  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.53760200210104

><pIC50 value against TTDC00076>
6.86012091359876

$$$$

          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 TTDC00150>
5.32790214206428

><pIC50 value against TTDC00076>
5.40782324260413

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    7.3250   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1417   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0167   -5.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7625   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2667   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0375   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6417   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6917   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 25  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 18  2  0     0  0
 16 22  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 17 15  1  0     0  0
 23 16  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
7.72124639904717

$$$$

          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 TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.1042  -19.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9625  -18.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -18.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6750  -19.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -20.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542  -17.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167  -19.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -19.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167  -18.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -19.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167  -17.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500  -17.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6542  -18.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9625  -20.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -20.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750  -17.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875  -17.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -17.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -19.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125  -20.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250  -17.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417  -16.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292  -20.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2375  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -20.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375  -19.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375  -16.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917  -20.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500  -20.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3667  -18.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  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 18  1  0     0  0
 12 11  3  0     0  0
 13 26  1  0     0  0
 14 23  1  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  3  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
 27 16  1  0     0  0
 28 29  2  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31 19  1  0     0  0
 32  5  1  0     0  0
 33 28  1  0     0  0
 34 14  1  0     0  0
 35 33  1  0     0  0
 28 30  1  0     0  0
 16 10  2  0     0  0
 14 22  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8

$$$$

          11280715172D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.8500   -6.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -6.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9500   -6.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2417   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4500   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8250   -7.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -7.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -7.3625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0792   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 26  1  0     0  0
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 29 23  2  0     0  0
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 36 31  2  0     0  0
 37 35  2  0     0  0
 38 34  2  0     0  0
 18 19  2  0     0  0
 33 38  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9.30102999566398

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5328   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1817   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1817   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5328    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.3111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    3.3736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00150>
8.58502665202918

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    4.4417   -3.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3542   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3917   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17  7  2  0     0  0
 18 31  2  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 14  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25 19  2  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30  6  1  0     0  0
 31 21  1  0     0  0
 32 26  1  0     0  0
 33 38  2  0     0  0
 34 16  1  0     0  0
 35 21  2  0     0  0
 36 24  1  0     0  0
 37 32  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 36  2  0     0  0
 28 26  2  0     0  0
  5  8  1  0     0  0
 18 33  1  0     0  0
 16 24  2  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715092D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.1917   -3.4875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792   -4.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7042   -5.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292   -4.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9417   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -6.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -7.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  2  4  1  0     0  0
  3  5  1  1     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  5  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 17  2  0     0  0
 15  9  1  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20  4  1  0     0  0
 21 14  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 28  1  0     0  0
 16 14  1  0     0  0
 18 25  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.63264407897398

><pIC50 value against TTDC00076>
6.74232142513082

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -6.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -6.0125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8250   -6.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -5.5042    0.0000 F   0  0  0  0  0  0           0  0  0
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    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  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  2  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 21 24  2  0     0  0
 27 19  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.86646109162978

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

          11280714472D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.3292   -2.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.6667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  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  5  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  3  1  0     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 21 19  2  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.16749108729376

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.0500   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5375   -1.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0500   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0500   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250    0.3708    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.9750   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.2292    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 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  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  8  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 24  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
 19 21  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.34678748622466

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.2417   -0.6750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5292   -1.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9750   -1.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8000   -2.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9667   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167    0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  7  2  0     0  0
 11  5  2  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  2  1  0     0  0
 17  8  2  0     0  0
 18 23  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 12  2  0     0  0
 25 12  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 19  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 33  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 26 29  2  0     0  0
  9 13  2  0     0  0
 36 37  2  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
8.25963731050576

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
5.4089353929735

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.1292   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -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  2  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  2  1  0     0  0
 10  3  1  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  9  1  0     0  0
 16 17  1  0     0  0
 17 19  1  0     0  0
 18  4  1  0     0  0
 19 26  2  0     0  0
 20 22  2  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 15  1  0     0  0
 24 15  2  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 10  2  0     0  0
 31 10  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 28  1  0     0  0
 20 21  1  0     0  0
 19 27  1  0     0  0
 29 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00150>
5.87614835903291

><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 TTDC00150>
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 TTDC00150>
9.22184874961636

><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 TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

          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 TTDC00150>
7.88605664769316

><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 TTDC00150>
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 TTDC00150>
8.29242982390206

><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
    7.4000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -6.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1125   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13 25  2  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18 19  1  0     0  0
 19 10  1  0     0  0
 20 21  2  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23 28  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 35  2  0     0  0
 30 23  1  0     0  0
 31 18  2  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 37 33  2  0     0  0
 38 36  2  0     0  0
 22 20  1  0     0  0
 13 29  1  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.95860731484177

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

          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 TTDC00150>
6.67778070526608

><pIC50 value against TTDC00076>
7.09691001300806

$$$$

  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 TTDC00150>
9.34678748622466

><pIC50 value against TTDC00076>
8.53760200210104

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.6292    0.8333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6375   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292   -1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9125   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2208   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1917    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1875    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  2  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 11  2  0     0  0
 19 28  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 24  1  0     0  0
 30 35  1  0     0  0
 31 17  2  0     0  0
 32 17  1  0     0  0
 33 21  1  0     0  0
 34 29  1  0     0  0
 35 33  2  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 24 26  2  0     0  0
  9  3  2  0     0  0
  7  6  1  0     0  0
 30 19  2  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  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 TTDC00150>
8.61978875828839

><pIC50 value against TTDC00076>
7.46852108295774

$$$$

          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 TTDC00150>
9.34678748622466

><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 TTDC00150>
9.82390874094432

><pIC50 value against TTDC00076>
9.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -6.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3917   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -6.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  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  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  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  2  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  4  2  0     0  0
 21 23  2  0     0  0
 22 13  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 21  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 25  2  0     0  0
 32 22  1  0     0  0
 33 22  2  0     0  0
 34 28  1  0     0  0
 35 32  2  0     0  0
 36 33  1  0     0  0
 37 36  2  0     0  0
 21 24  1  0     0  0
 31 20  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0125    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375    0.0833    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  2  1  0     0  0
  6 14  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 26  1  0     0  0
 12 11  3  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 25  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 15  1  0     0  0
 25 20  2  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 31  1  0     0  0
 30 20  1  0     0  0
 31 30  2  0     0  0
 22 21  2  0     0  0
  8  6  1  0     0  0
 17 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.30980391997149

><pIC50 value against TTDC00076>
6.96657624451305

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.8750   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -5.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  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  9  1  0     0  0
 14  8  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  9  2  0     0  0
 18 13  1  0     0  0
 19  7  1  0     0  0
 20 17  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 23 25  2  0     0  0
  4  6  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.72124639904717

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          11290715122D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.2585   -1.0175    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2708   -1.6471    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0788   -1.5121    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3703   -0.7396    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8450   -0.1032    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0282   -0.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3331    0.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3331   -0.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6143   -0.4801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9018   -0.0687    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9018    0.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6130    1.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0428    1.1761    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0428    2.0068    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1873   -0.4812    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7742    0.2343    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5992   -1.1947    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9485   -1.8401    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7609   -1.6968    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1841   -0.6043    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7082   -1.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4156   -2.0086    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9373   -2.6466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7509   -2.5145    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0428   -1.7374    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5191   -1.1023    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3233    2.4223    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6088    2.8348    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8943    3.2473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1966   -3.2473    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6663   -2.6153    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  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
  7 13  1  0     0  0
 13 14  1  0     0  0
 10 15  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  1 18  1  0     0  0
 18 19  2  0     0  0
  4 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 14 27  1  0     0  0
 27 28  3  0     0  0
 28 29  1  0     0  0
 18 31  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.32790214206428

><pIC50 value against TTDC00076>
6.82973828460504

$$$$

          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 TTDC00150>
6.09691001300806

><pIC50 value against TTDC00076>
6.09691001300806

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.1792   -0.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4750   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -4.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542    1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    1.5708    0.0000 C   0  0  0  0  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  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17 10  2  0     0  0
 18 15  1  0     0  0
 19  9  2  0     0  0
 20 32  2  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 12  2  0     0  0
 25 12  1  0     0  0
 26  5  1  0     0  0
 27 28  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 34  1  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33 27  1  0     0  0
 34 26  2  0     0  0
 35 38  2  0     0  0
 36 23  2  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
 27 29  2  0     0  0
  7 11  1  0     0  0
 35 20  1  0     0  0
 30  8  2  0     0  0
 21 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    0.7375   -3.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -6.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -2.9792    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  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  5  1  0     0  0
 19  9  1  0     0  0
 20 23  2  0     0  0
 21 13  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 18  1  0     0  0
 27 19  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 20 22  1  0     0  0
 10  9  2  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.32790214206428

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          11280714472D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.5167   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8042   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6625   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.9042   -0.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7250   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 23  1  0     0  0
 12 11  3  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 20  1  0     0  0
 20 25  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27  5  1  0     0  0
 28 23  1  0     0  0
 20 24  1  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.36351210364663

><pIC50 value against TTDC00076>
6.34198860334289

$$$$

          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 TTDC00150>
7.44369749923271

><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
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    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 TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8

$$$$

  CDK    9/16/09,9:58

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.7759  -26.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773  -27.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640  -28.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660  -26.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699  -25.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -25.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904  -24.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765  -23.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800  -23.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972  -22.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123  -23.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054  -23.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571  -25.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530  -24.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603  -25.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734  -24.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698  -25.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0506  -23.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439  -23.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834  -23.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022  -23.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911  -26.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918  -25.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055  -26.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205  -26.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471  -26.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465  -27.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374  -27.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214  -27.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365  -26.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911  -25.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 16  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
 28  4  2  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 14  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1 24  1  0  0  0  0 
  4  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  2  0  0  0  0 
 24 26  1  0  0  0  0 
 12  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
 13 15  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
8

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          11280715052D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    6.1875   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3917   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2042   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  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  4  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 29  2  0     0  0
 20 15  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23  8  1  0     0  0
 24  8  2  0     0  0
 25 26  2  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31 35  2  0     0  0
 32 22  2  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 32  1  0     0  0
 27 25  1  0     0  0
 11 17  1  0     0  0
 19 31  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          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 TTDC00150>
6.08618614761628

><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 TTDC00150>
6.74472749489669

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          11280714482D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    3.6917   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1625   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 12  3  0     0  0
 12 28  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27  5  1  0     0  0
 28 29  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 24 21  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.59345981956605

><pIC50 value against TTDC00076>
6.19178902707578

$$$$

  SciTegic06141115222D

 24 24  0  0  0  0            999 V2000
    6.5749   -4.2258    0.0000 C   0  0
    6.5745   -3.3940    0.0000 C   0  0
    5.8570   -2.9806    0.0000 C   0  0
    5.1350   -3.3977    0.0000 C   0  0
    5.1400   -4.2329    0.0000 C   0  0
    5.8626   -4.6422    0.0000 C   0  0
    7.2943   -4.6381    0.0000 O   0  0
    8.0110   -4.2214    0.0000 C   0  0
    8.7304   -4.6337    0.0000 C   0  0
    9.4541   -5.0484    0.0000 C   0  0
   10.1735   -5.4607    0.0000 C   0  0
    4.4156   -2.9855    0.0000 S   0  3
    4.4130   -2.1563    0.0000 O   0  5
    3.6988   -3.4022    0.0000 C   0  0
    2.9796   -2.9900    0.0000 C   0  0
    2.2629   -3.4067    0.0000 N   0  0
    2.9770   -2.1608    0.0000 O   0  0
    1.5435   -2.9945    0.0000 O   0  0
    3.7015   -4.2314    0.0000 C   0  0
    2.9847   -4.6481    0.0000 C   0  0
    2.2654   -4.2359    0.0000 C   0  0
    1.5487   -4.6527    0.0000 C   0  0
    0.8294   -4.2404    0.0000 C   0  0
    0.1127   -4.6573    0.0000 C   0  0
  4 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  1  0
  1  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
  8  9  1  0
 14 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  3  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
M  CHG  2  12   1  13  -1
M  END

><pIC50 value against TTDC00150>
6.82390874094432

><pIC50 value against TTDC00076>
6

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.3667   -8.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5417   -8.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2750   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -7.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -8.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375   -9.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167  -10.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -9.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.4000    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24 18  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 20 18  2  0     0  0
 10 14  1  0     0  0
 32 34  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.86327943284359

><pIC50 value against TTDC00076>
6.84163750790475

$$$$

          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 TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -4.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5917   -6.0000    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.4417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  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  1  1  0     0  0
  7 19  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20  4  2  0     0  0
 21 24  1  0     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 29  2  0     0  0
 29 11  1  0     0  0
 30 22  1  0     0  0
 31 22  2  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 21 23  2  0     0  0
 28 20  1  0     0  0
 33 35  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  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 TTDC00150>
8.38721614328026

><pIC50 value against TTDC00076>
8.17392519729917

$$$$

          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
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    2.2417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6500    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00150>
5.29929628285498

><pIC50 value against TTDC00076>
5.6903698325741

$$$$

  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 TTDC00150>
9.22184874961636

><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
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    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
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   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 TTDC00150>
10.7958800173441

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          11280715242D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8750   -2.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -4.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     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  4  2  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 20 21  2  0     0  0
  5  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          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 TTDC00150>
7.87289520163519

><pIC50 value against TTDC00076>
8.13667713987954

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    8.2250   -8.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5125   -9.0250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.9417   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9542   -9.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6542   -8.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -8.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 12  9  1  0     0  0
 17 16  2  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.8750   -1.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -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 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 22  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 24  1  0     0  0
 29 14  1  0     0  0
 30 28  1  0     0  0
 24 26  1  0     0  0
  4  6  1  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.38721614328026

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          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 TTDC00150>
5.38510278396687

><pIC50 value against TTDC00076>
6

$$$$

          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 TTDC00150>
9.09691001300806

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00150>
8.92081875395237

><pIC50 value against TTDC00076>
5.76955107862173

$$$$

          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 TTDC00150>
5.83268266525182

><pIC50 value against TTDC00076>
6.52143350440616

$$$$

          11280715142D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.3417   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6167   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 18  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 17  1  0     0  0
 15 14  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 15  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.12436006299583

><pIC50 value against TTDC00076>
5.82073553566097

$$$$

          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 TTDC00150>
7.02227639471115

><pIC50 value against TTDC00076>
7.10790539730952

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    7.7292   -9.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0167  -10.3667    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4500  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000  -10.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292  -10.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -8.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1542   -9.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -10.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792  -10.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -8.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1625   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -9.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.3542    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 24  1  0     0  0
 22 20  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.0250   -2.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2375   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.1750    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  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  2  0     0  0
 10  2  1  0     0  0
 11  3  2  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 17  2  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 10  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 18 21  2  0     0  0
 16  9  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.00788851221305

><pIC50 value against TTDC00076>
6.46092390120722

$$$$

  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 TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

          11280714532D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.3792    0.7083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3875   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3917   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7500    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1833   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20  4  1  0     0  0
 21  7  1  0     0  0
 22 24  2  0     0  0
 23  8  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
 22 25  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.76955107862173

><pIC50 value against TTDC00076>
6.22548303427145

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0375    0.0000 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  4  1  0     0  0
  7  3  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  8  1  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  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 19  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 24  2  0     0  0
 29 27  2  0     0  0
 19 21  2  0     0  0
  4  5  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

  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 TTDC00150>
6.58502665202918

><pIC50 value against TTDC00076>
5.35654732351381

$$$$

          11280714472D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.3292   -2.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.6667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  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 26  1  0     0  0
 12 11  3  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 23 21  2  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.81247927916354

><pIC50 value against TTDC00076>
6.51712641639125

$$$$

          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 TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          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 TTDC00150>
6.60205999132796

><pIC50 value against TTDC00076>
7.09691001300806

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          11280715072D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    2.7917   -0.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5042   -0.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -1.6000    0.0000 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 14  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  3  0     0  0
 10  6  3  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
6.85078088734462

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
8

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.5500    0.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -2.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2792   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 23  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 24  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 17  1  0     0  0
 16 26  1  0     0  0
 17  3  1  0     0  0
 18 20  2  0     0  0
 19  2  1  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 11  1  0     0  0
 23 25  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 15  1  0     0  0
 27  9  1  0     0  0
 28 30  2  0     0  0
 29 16  2  0     0  0
 30 29  1  0     0  0
 18 21  1  0     0  0
 28 12  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

  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 TTDC00150>
8.02227639471115

><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 TTDC00150>
7.02227639471115

><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 TTDC00150>
6.10790539730952

><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 TTDC00150>
6.20760831050175

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.6042    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 14  1  0     0  0
  5  3  1  0     0  0
  6  3  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 25  1  0     0  0
 13 12  3  0     0  0
 14  8  1  0     0  0
 15  7  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  7  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 26  1  0     0  0
 26 21  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 22 21  2  0     0  0
  6  4  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
7.14874165128093

$$$$

          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 TTDC00150>
7.68

><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 TTDC00150>
8.67778070526608

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    9.0500  -11.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3375  -11.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7667  -11.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417  -11.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625  -11.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167  -11.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -9.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9167  -12.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500  -12.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792  -12.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4792  -11.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417  -10.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625  -10.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -11.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -8.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750  -10.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917  -10.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917  -11.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2000  -11.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -10.6292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.4792   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -7.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -11.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -7.7417    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 12  7  1  0     0  0
 18 19  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    6.3667   -3.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1875   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.19382002601611

><pIC50 value against TTDC00076>
6.89279003035213

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.6167   -1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6167   -1.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1042   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1042   -2.7875    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
    3.5792   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  3  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  8  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15  7  2  0     0  0
 16 20  2  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24 16  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 34 30  2  0     0  0
 35 33  2  0     0  0
 25 26  1  0     0  0
  4  5  1  0     0  0
 16 21  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9.04575749056067

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          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 TTDC00150>
9.30102999566398

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.0417   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7542   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 20  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 24  2  0     0  0
 22 14  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 15 17  2  0     0  0
 21 10  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.65757731917779

><pIC50 value against TTDC00076>
7.42021640338319

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.5417   -1.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3292   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4125   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20  4  1  0     0  0
 21  7  1  0     0  0
 22 24  2  0     0  0
 23  8  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 25 22  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          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 TTDC00150>
6.16621562534352

><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 TTDC00150>
9.02227639471115

><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 TTDC00150>
6.75202673363819

><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 TTDC00150>
7.04095860767891

><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 TTDC00150>
8.3767507096021

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

          11280715142D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.9667   -0.9500    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2417   -1.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    2.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    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  1  1  0     0  0
  6  9  3  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  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 13  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.68402965454308

><pIC50 value against TTDC00076>
7.13076828026902

$$$$

  SciTegic01161211242D

 27 27  0  0  0  0            999 V2000
    3.1503   -0.7190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
    2.5244    2.0171    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
    3.5936   -2.1529    0.0000 C   0  0
    3.9663    0.1609    0.0000 O   0  0
    2.7964    0.4276    0.0000 O   0  0
    3.6423    1.5807    0.0000 O   0  0
   -2.3515    3.1992    0.0000 O   0  0
    2.2987    3.5009    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    5.0562   -2.4858    0.0000 C   0  0
    2.5741   -3.2531    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
    4.4797   -5.0191    0.0000 C   0  0
    3.0171   -4.6862    0.0000 C   0  0
    5.4993   -3.9188    0.0000 C   0  0
   11.2000    1.1429    0.0000 Cl  0  0
   -3.9246    1.4620    0.0000 C   0  0
   -4.8643    2.2083    0.0000 N   0  0
    3.2353    4.2510    0.0000 O   0  0
    4.9259   -6.4520    0.0000 O   0  0
    6.0964   -6.7166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  6  1  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  2  0
  1 10  2  0
  5 11  2  0
  7 12  2  0
  5 13  1  0
  2 14  1  0
  8 15  1  0
  8 16  2  0
 14 17  1  0
  4 18  1  0
 17 18  1  0
 16 20  1  0
 19 20  2  0
 15 21  2  0
 19 21  1  0
  7 23  1  0
 23 24  1  0
 13 25  1  0
 19 26  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00150>
7.33724216831843

><pIC50 value against TTDC00076>
6.80410034759077

$$$$

          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 TTDC00150>
6.52870828894106

><pIC50 value against TTDC00076>
7.32790214206428

$$$$

          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 TTDC00150>
7.30102999566398

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
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
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  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
    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 TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.2417   -7.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -8.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9625   -8.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -8.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -8.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9750   -9.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -7.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -6.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -3.6500    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

          11280715492D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3083   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  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 25  1  0     0  0
 13 12  3  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 26  1  0     0  0
 26 21  1  0     0  0
 27 13  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 23 21  1  0     0  0
  6  4  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.01322826573375

><pIC50 value against TTDC00076>
6.65560772631489

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.6750   -5.1375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -7.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -5.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -9.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9500   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167  -10.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.9917    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
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 11  5  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
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 15 11  1  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  2  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 20  1  0     0  0
 28 10  2  0     0  0
 29  8  2  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
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 33 32  2  0     0  0
 24 26  1  0     0  0
  3  8  1  0     0  0
 33 29  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

  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
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   -0.7944   -4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 17 18  1  0  0  0  0
 16 17  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 TTDC00150>
5.76955107862173

><pIC50 value against TTDC00076>
5.20065945054642

$$$$

          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
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    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
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    7.3735  -21.6008    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    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
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 26 27  1  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
 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 TTDC00150>
6.58670023591875

><pIC50 value against TTDC00076>
6.03621217265444

$$$$

          11280714472D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    3.6917   -2.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -6.3625    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.1417   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 11  3  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 22 21  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.44611697335613

><pIC50 value against TTDC00076>
6.6345120151091

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    1.9542   -1.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8500   -2.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0125   -4.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.4375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.8250   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.4125    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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 28  1  0     0  0
 15 14  3  0     0  0
 16  5  2  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22  5  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 10  2  0     0  0
 28 30  1  0     0  0
 29  8  2  0     0  0
 30 23  1  0     0  0
 31 15  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
 24 23  1  0     0  0
  8  3  1  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.46092390120722

><pIC50 value against TTDC00076>
7.01999662841625

$$$$

          11280715172D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
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    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
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    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 TTDC00150>
7.35457773065091

><pIC50 value against TTDC00076>
8.03621217265444

$$$$

          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 TTDC00150>
6.88605664769316

><pIC50 value against TTDC00076>
6.88605664769316

$$$$

          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 TTDC00150>
7.72124639904717

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

  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 TTDC00150>
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 TTDC00150>
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 TTDC00150>
8.32790214206428

><pIC50 value against TTDC00076>
8.32790214206428

$$$$

          11290715122D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -0.3766   -1.2206    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1523   -1.8516    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9617   -1.7147    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2511   -0.9429    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7254   -0.3071    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0899   -0.4435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4448    0.5605    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4523   -0.2701    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7344   -0.6845    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0197   -0.2719    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0197    0.5599    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7328    0.9715    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0672   -2.0443    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8797   -1.9012    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.3153   -3.4515    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0647   -0.8066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5896   -1.4431    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2974   -2.2123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8208   -2.8489    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6354   -2.7136    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9240   -1.9368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3986   -1.3030    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1604   -3.3499    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.4424    2.2162    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4424    3.0367    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7239    3.4515    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  1  6  1  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  8  9  1  0     0  0
  1 18  1  0     0  0
  2  3  1  0     0  0
 18 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
  3  4  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
  4 22  1  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
  7 13  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
  1  2  1  0     0  0
 14 30  1  0     0  0
 10 15  1  0     0  0
 30 31  1  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00150>
9.15490195998574

><pIC50 value against TTDC00076>
9.65757731917779

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.0667   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7792   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2333   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.6333    0.0000 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  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 13 15  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.61978875828839

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
8.30102999566398

><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
   -2.5005   -8.0409    0.0000 C   0  0
   -1.7840   -7.6276    0.0000 C   0  0
   -1.7869   -6.7969    0.0000 C   0  0
   -2.5023   -6.3878    0.0000 C   0  0
   -1.0688   -8.0389    0.0000 O   0  0
   -5.3579   -6.3886    0.0000 C   0  0
   -5.3581   -5.5635    0.0000 O   0  0
   -6.0788   -6.8012    0.0000 N   0  0
   -6.7892   -6.3889    0.0000 O   0  0
   -0.3549   -7.6253    0.0000 C   0  0
    0.3569   -8.0371    0.0000 C   0  0
    1.0703   -7.6242    0.0000 C   0  0
    1.0695   -6.7982    0.0000 C   0  0
    0.3492   -6.3870    0.0000 C   0  0
   -0.3612   -6.8023    0.0000 C   0  0
    1.7791   -6.3823    0.0000 C   0  0
    2.4950   -6.7945    0.0000 C   0  0
    3.2079   -6.3806    0.0000 C   0  0
    3.2060   -5.5546    0.0000 C   0  0
    2.4852   -5.1444    0.0000 C   0  0
    1.7753   -5.5606    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  7  9  2  0
 27 28  2  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  2  0
 30 31  1  0
 13 16  1  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00150>
9.60205999132796

><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 TTDC00150>
9.52287874528034

><pIC50 value against TTDC00076>
10

$$$$

          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 TTDC00150>
9.22184874961636

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

  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 TTDC00150>
6.0268721464003

><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 TTDC00150>
7.10237290870956

><pIC50 value against TTDC00076>
7.36653154442041

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    6.6417   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3542   -7.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -7.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3167   -9.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0750   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -6.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -6.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -9.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -6.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792  -10.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000  -10.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  1  0     0  0
 15 14  3  0     0  0
 16  7  2  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25  9  2  0     0  0
 26 28  1  0     0  0
 27  8  2  0     0  0
 28 21  1  0     0  0
 29 10  1  0     0  0
 30 15  1  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 23 21  2  0     0  0
  8  4  1  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.11350927482752

><pIC50 value against TTDC00076>
6.64206515299955

$$$$

          11290715122D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -0.2590   -0.8083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2730   -1.4408    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0813   -1.3004    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3714   -0.5295    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8425    0.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0281   -0.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3347    0.9734    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3347    0.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6153   -0.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9021    0.1404    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9021    0.9731    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6163    1.3854    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0454    1.3837    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0454    2.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1878   -0.2721    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7746    0.4437    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5994   -0.9853    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9492   -1.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7614   -1.4877    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1848   -0.3928    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7100   -1.0291    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4207   -1.7972    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9430   -2.4338    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7564   -2.3023    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0452   -1.5241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5207   -0.8905    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3284    2.6259    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6141    3.0384    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6670   -2.4062    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1973   -3.0382    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  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
  7 13  1  0     0  0
 13 14  1  0     0  0
 10 15  1  0     0  0
 15 16  2  0     0  0
 15 17  2  0     0  0
 15  1  1  0     0  0
  1 18  1  0     0  0
 18 19  2  0     0  0
  4 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 14 27  1  0     0  0
 27 28  3  0     0  0
 18 29  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.2792   -2.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1000   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.4542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.9250   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.7167    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  1  1  0     0  0
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  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 22  2  0     0  0
 13 16  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
   -4.6186    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8117   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3827    1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><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
    3.6792   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.3875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8000   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.6625   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -4.3125    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
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  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
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 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
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 17 10  1  0     0  0
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 20  4  1  0     0  0
 21  8  1  0     0  0
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 24 17  2  0     0  0
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 27 26  1  0     0  0
  3 28  1  1     0  0
 29 32  1  0     0  0
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 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
5.11350927482752

$$$$

          11280715142D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    4.8292    0.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4125   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5500    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.8417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8500    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  7  1  2  0     0  0
  8 20  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 17  1  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
  3 18  1  6     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22  9  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.55284196865778

><pIC50 value against TTDC00076>
7.16749108729376

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    0.5250    3.2708    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1875    2.8708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8958    3.2708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6125    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    3.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375    2.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1875    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125    2.0333    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.5250    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    3.2708    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.3792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3333    4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  5  1  2  0     0  0
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  7  2  1  0     0  0
  8  9  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
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 13  1  1  0     0  0
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 16 18  2  0     0  0
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 18 11  1  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 13  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
  3 22  1  0     0  0
 12 19  2  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.07058107428571

$$$$

  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 TTDC00150>
6.97469413473523

><pIC50 value against TTDC00076>
6.49757288001557

$$$$

          11290715122D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    7.3694  -15.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3682  -16.3898    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0831  -16.8027    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7995  -16.3894    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7966  -15.5588    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0813  -15.1497    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6548  -15.1501    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9405  -15.5628    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2259  -15.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5083  -14.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5146  -16.8007    0.0000 S   0  0  3  0  0  0           0  0  0
   10.2250  -17.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9272  -16.0863    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1055  -17.5171    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9402  -16.8012    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6539  -17.2150    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9416  -15.9762    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3691  -16.8037    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2236  -18.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5084  -18.4488    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9373  -18.4512    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
  4 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 12 15  2  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
 13 20  1  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.97061622231479

><pIC50 value against TTDC00076>
5.89894064509189

$$$$

          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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          11280714472D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.3292   -2.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8750   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.6667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  2  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  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 26  1  0     0  0
 12 11  3  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 23 21  2  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.2839966563652

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

  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 TTDC00150>
7.07572071393812

><pIC50 value against TTDC00076>
7.0087739243075

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    7.2792   -8.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    8.1042   -8.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4917   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -8.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -9.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -9.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -7.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -7.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7292  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -7.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625  -10.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4792  -10.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9292   -8.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -9.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -7.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917  -10.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0750  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6750  -11.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4625  -11.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667  -10.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 20  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  3  1  0     0  0
 14 21  1  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 25  1  0     0  0
 22 14  1  0     0  0
 23  2  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 13  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 22  1  0     0  0
 32 22  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 19 10  1  0     0  0
 30 25  2  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
9.65757731917779

$$$$

          11280715132D 1   1.00000     0.00000     0

 27 28  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
    3.2875   -0.0167    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
    2.5417    2.0333    0.0000 N   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
    3.2750    0.8083    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
    5.4542    1.2500    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
    6.1667    1.6708    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
    1.8792   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542    1.2083    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
    3.2542    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 22  1  0     0  0
  9  8  3  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 21  2  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 23  1  0     0  0
 23 17  1  0     0  0
 24  9  1  0     0  0
 25 27  2  0     0  0
 26 14  2  0     0  0
 27 26  1  0     0  0
 17 19  1  0     0  0
 25 12  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
7.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8542  -10.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417  -11.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5792  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667  -10.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -10.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -11.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542  -11.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -8.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917  -11.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875  -10.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000  -10.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -10.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -9.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -9.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -6.4625    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.42021640338319

><pIC50 value against TTDC00076>
6.34486156518862

$$$$

  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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
8.18045606445813

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.7792   -1.3000    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9542   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5042   -0.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3042   -1.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5208   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    0.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0250    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -3.9917    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 16  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  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  9  1  0     0  0
 14 29  1  0     0  0
 15 14  3  0     0  0
 16  8  1  0     0  0
 17  5  2  0     0  0
 18  7  2  0     0  0
 19  9  2  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 26  2  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 21  1  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 15  1  0     0  0
 27 25  1  0     0  0
  6  4  1  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.92445303860747

><pIC50 value against TTDC00076>
6.60032627851896

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.3750   -0.4250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1917   -0.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125    0.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9 11  2  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 10  2  0     0  0
 18 20  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 24  2  0     0  0
 18 19  2  0     0  0
 15  9  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.85387196432176

><pIC50 value against TTDC00076>
6.70553377383841

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
7.09691001300806

><pIC50 value against TTDC00076>
7.45593195564972

$$$$

  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 TTDC00150>
10

><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 TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.39794000867204

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.8750   -1.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3250   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3917   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -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 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  8  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 10 20  1  6     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 21 23  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

          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 TTDC00150>
7.52287874528034

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

          11280714532D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.3792   -0.5667    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6750   -0.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4625   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -5.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9375   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2875   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.8958    0.0000 C   0  0  0  0  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  2  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  2  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23  5  1  0     0  0
 24 31  1  0     0  0
 25 27  1  0     0  0
 26 15  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 17  1  0     0  0
 30 25  1  0     0  0
 31 23  2  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 30  1  0     0  0
 35 33  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 25 28  2  0     0  0
  9 11  1  0     0  0
 36 37  2  0     0  0
 24  7  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.9792   -1.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2542   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    1.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.5375    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  3  2  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  2  1  0     0  0
 10 28  1  0     0  0
 11  3  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  9  1  0     0  0
 17  4  1  0     0  0
 18 20  1  0     0  0
 19 25  2  0     0  0
 20 15  2  0     0  0
 21 14  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
 27 19  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 34  1  0     0  0
 34 11  2  0     0  0
 35 11  1  0     0  0
 36 30  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 37  1  0     0  0
 18 21  2  0     0  0
 19 26  1  0     0  0
 33 17  2  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.2518119729938

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          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 TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
7.19382002601611

$$$$

          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 TTDC00150>
7.85698519974591

><pIC50 value against TTDC00076>
6.86327943284359

$$$$

          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 TTDC00150>
5.97674754036629

><pIC50 value against TTDC00076>
6.1536628878702

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.9292   -6.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2167   -6.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8000   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -6.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
 12  7  1  0     0  0
 17 19  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    2.5167    1.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.7917    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -3.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792    4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    3.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -3.3625    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 22  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 23  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 17  1  0     0  0
 16 25  1  0     0  0
 17  4  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26  7  1  0     0  0
 27 29  2  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 18 19  1  0     0  0
 27 12  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.55284196865778

><pIC50 value against TTDC00076>
6.79588001734407

$$$$

  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 TTDC00150>
9.69897000433602

><pIC50 value against TTDC00076>
9.33724216831843

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -1.5625   -1.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2750   -2.2042    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8458   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6958   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8625   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.3333    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5875   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8500   -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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 25  2  0     0  0
 19 20  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 11  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 12  7  1  0     0  0
 19 21  2  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
6.31425826139774

><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 TTDC00150>
7.42021640338319

><pIC50 value against TTDC00076>
7.42021640338319

$$$$

          11280715072D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    4.4167   -2.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2417   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4125   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -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  2  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 15  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
 11 13  2  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.43179827593301

><pIC50 value against TTDC00076>
7.30980391997149

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
5.02227639471115

$$$$

  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 TTDC00150>
7.13667713987954

><pIC50 value against TTDC00076>
6.07572071393812

$$$$

          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 TTDC00150>
6.41566877563247

><pIC50 value against TTDC00076>
6.55129368009492

$$$$

          11290715122D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    6.1777   -4.5916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1766   -5.4190    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -5.8319    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6078   -5.4185    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6050   -4.5880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8896   -4.1789    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4632   -4.1793    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7488   -4.5920    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0342   -4.1796    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3230   -5.8299    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0368   -5.4163    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7519   -5.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4657   -5.4140    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7532   -6.6527    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1808   -5.8254    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0355   -4.5913    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7493   -4.1777    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7480   -3.3527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4618   -2.9390    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1769   -3.3504    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8908   -2.9368    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  4 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  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
 13 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  3  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
5.69897000433602

><pIC50 value against TTDC00076>
5.52287874528034

$$$$

  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 TTDC00150>
9.69897000433602

><pIC50 value against TTDC00076>
10

$$$$

          11280714532D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.6042    1.0083    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8917    0.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792    3.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1750   -1.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3500   -2.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7500    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    3.4333    0.0000 C   0  0  0  0  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  2  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12 19  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18 30  1  0     0  0
 19 16  2  0     0  0
 20  9  2  0     0  0
 21 33  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24  9  1  0     0  0
 25 17  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33 25  2  0     0  0
 34 38  1  0     0  0
 35 25  1  0     0  0
 36 31  2  0     0  0
 37 31  1  0     0  0
 38 35  2  0     0  0
 39 37  2  0     0  0
 40 36  1  0     0  0
 41 39  1  0     0  0
 18 29  2  0     0  0
  8 10  1  0     0  0
 12 15  2  0     0  0
 34 21  2  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.30102999566398

><pIC50 value against TTDC00076>
5.93479387194569

$$$$

          11280715142D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
    4.8292    0.1833    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5500    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8500    3.9333    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 18  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  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 20  1  0     0  0
  4 19  1  6     0  0
 20 14  1  0     0  0
 21  7  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.70996538863748

><pIC50 value against TTDC00076>
6.09908693226233

$$$$

          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 TTDC00150>
8.74472749489669

><pIC50 value against TTDC00076>
6.29073003902417

$$$$

          11280714482D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    4.0875   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3750   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.0542   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292    0.9708    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
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 11  3  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 27  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 28  1  0     0  0
 22 21  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.53910215724345

><pIC50 value against TTDC00076>
6.09691001300806

$$$$

          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 TTDC00150>
8.29242982390206

><pIC50 value against TTDC00076>
9

$$$$

  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 TTDC00150>
8.76955107862173

><pIC50 value against TTDC00076>
6.01772876696043

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.8417   -4.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -4.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5625   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2667   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 19  2  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 21  1  0     0  0
 11  4  1  0     0  0
 18 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.82973828460504

><pIC50 value against TTDC00076>
6.18775530319963

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.8750   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  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  8  1  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  9  2  0     0  0
 18  7  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 23 25  2  0     0  0
  4  6  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.60205999132796

><pIC50 value against TTDC00076>
8.79588001734407

$$$$

          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 TTDC00150>
7.76955107862173

><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 TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          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 TTDC00150>
7.56863623584101

><pIC50 value against TTDC00076>
7.52287874528034

$$$$

          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 TTDC00150>
7.27572413039921

><pIC50 value against TTDC00076>
5.42021640338319

$$$$

  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
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    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
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    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
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 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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.7042    1.9083    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9917    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0000    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875    2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7000    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    3.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2667    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.5750    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  3  2  0     0  0
  6  4  1  0     0  0
  7 12  2  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 28  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 20  1  0     0  0
 19 18  1  0     0  0
 20 22  2  0     0  0
 21  2  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27  5  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 12  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 20 23  1  0     0  0
  7  8  1  0     0  0
 32 30  2  0     0  0
 14 29  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

  CDK    9/16/09,9:57

 36 39  0  0  0  0  0  0  0  0999 V2000
   11.2777   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914   -4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7078   -3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050   -2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179   -2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630   -1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -2.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -2.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871   -1.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7004   -1.2851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820    0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4125   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1166   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2833   -0.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305   -1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8363   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4042   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5446    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2631   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9733    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9664    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2433    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5359    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6766    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3953    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  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  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8 10  1  0  0  0  0 
 13 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 13 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  2  0  0  0  0 
  6 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 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 21  1  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
  1  8  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 26 29  1  0  0  0  0 
 16 17  1  0  0  0  0 
 32 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
6.81815641205523

$$$$

  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 TTDC00150>
6.30980391997149

><pIC50 value against TTDC00076>
5.76447155309245

$$$$

  CDK    10/19/10,15:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  8 16  1  0  0  0  0 
  9 19  1  0  0  0  0 
 10 20  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 17  2  0  0  0  0 
 12 14  2  0  0  0  0 
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 13 18  2  0  0  0  0 
 14 18  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 23  1  0  0  0  0 
 17 28  1  0  0  0  0 
 18 29  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  6  0  0  0 
 19 30  1  0  0  0  0 
 20 23  1  6  0  0  0 
 20 31  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 29  1  0  0  0  0 
 26 29  2  0  0  0  0 
 27 29  2  0  0  0  0 
M  END

><pIC50 value against TTDC00150>
6.53610701101409

><pIC50 value against TTDC00076>
6.49757288001557

$$$$

          11280714532D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.8500   -0.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1417   -0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.1625    0.0000 I   0  0  0  0  0  0           0  0  0
    5.0042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.6000    0.0000 C   0  0  0  0  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  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16 27  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  5  1  0     0  0
 22 14  1  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 34  2  0     0  0
 32 18  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 23 24  1  0     0  0
  6  9  1  0     0  0
 31 16  1  0     0  0
 30 14  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
7.16115090926274

$$$$

          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
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    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 TTDC00150>
8.15490195998574

><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
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    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
    7.2404  -10.2117    0.0000 C   0  0
    7.6521  -10.9266    0.0000 C   0  0
    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
   15.1829   -2.7727    0.0000 C   0  0
   15.8083   -2.2411    0.0000 C   0  0
   15.6589   -1.4300    0.0000 C   0  0
   14.8825   -1.1570    0.0000 N   0  0
   14.2548   -1.6915    0.0000 C   0  0
   13.4749   -1.4173    0.0000 F   0  0
   -0.2298   -4.5026    0.0000 C   0  0
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   -0.9505   -3.2603    0.0000 N   0  0
   -0.9505   -4.0899    0.0000 C   0  0
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   -0.2214   -2.8433    0.0000 C   0  0
   -0.2173   -2.0179    0.0000 O   0  0
   -1.6691   -4.5120    0.0000 O   0  0
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   -1.2017   -6.4640    0.0000 C   0  0
   -0.6134   -5.8849    0.0000 C   0  0
   -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
 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
 22 23  1  0
 23 24  1  0
 41 42  1  0
 51 52  2  0
 45 46  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 42 47  2  0
 52 55  1  0
 39 40  1  0
 55 56  1  0
 43 48  2  0
 56 57  2  0
 41 45  1  0
 57 58  1  0
 42 39  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 39 43  1  0
 39 49  1  0
 43 44  1  0
 49 50  2  0
 44 45  1  0
 50 51  1  0
 40 62  1  0
 24 25  1  0
 25 26  1  0
 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 TTDC00150>
6.21824462534753

><pIC50 value against TTDC00076>
7.2518119729938

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    9.0167  -11.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3042  -11.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7375  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -9.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8875  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4417   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1625   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500  -12.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417  -11.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7292   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -11.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -8.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -6.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.4417   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -7.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1542  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667  -11.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417  -10.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 13  2  0     0  0
 11 21  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  6  2  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 15  2  0     0  0
 24 11  1  0     0  0
 25 27  2  0     0  0
 26 19  2  0     0  0
 27 20  1  0     0  0
 28 14  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 16  7  1  0     0  0
 26 25  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
7.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.3167    0.2208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6042   -0.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    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  3  1  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  5  1  0     0  0
 20 22  1  0     0  0
 21 13  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 19  2  0     0  0
 27 26  1  0     0  0
 28 15  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 25  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
 20 23  2  0     0  0
  6  9  1  0     0  0
 35 33  2  0     0  0
 27 15  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  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 TTDC00150>
8.92081875395237

><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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 26  0     0  0            999 V2000
    0.7750   -1.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4875   -1.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5250   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -2.8250    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  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 18  2  0     0  0
 18 16  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 19 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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 TTDC00150>
7.48148606012211

><pIC50 value against TTDC00076>
7.48148606012211

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -1.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 22  1  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 29  2  0     0  0
 23 17  1  0     0  0
 24  2  1  0     0  0
 25  4  1  0     0  0
 26 34  2  0     0  0
 27  5  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 31  2  0     0  0
 36 12  1  0     0  0
 37 27  1  0     0  0
 22 28  1  0     0  0
 37 25  2  0     0  0
 12 21  1  0     0  0
 26 35  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9.09691001300806

><pIC50 value against TTDC00076>
9

$$$$

          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 TTDC00150>
8.42021640338319

><pIC50 value against TTDC00076>
8.60205999132796

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.6917   -3.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 26  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25  6  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 33  2  0     0  0
 29 18  2  0     0  0
 30 16  2  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 23 21  1  0     0  0
  5  8  1  0     0  0
 15 28  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    2.6167    0.7333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9042   -0.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 26  1  0     0  0
  9  8  3  0     0  0
  3 10  1  6     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  2  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 13  2  0     0  0
 24 30  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 18  1  0     0  0
 29  9  1  0     0  0
 30 32  1  0     0  0
 31 24  1  0     0  0
 32 28  1  0     0  0
 19 23  1  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.56863623584101

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.0250   -2.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2375   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.1750    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  3  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  5  2  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15  3  2  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19  4  2  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 21  1  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
 27 22  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 14 18  2  0     0  0
 25 15  1  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.25570701687732

><pIC50 value against TTDC00076>
6.18708664335714

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00150>
7.60205999132796

><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 TTDC00150>
6.52287874528034

><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 TTDC00150>
6.44855000202713

><pIC50 value against TTDC00076>
6.86012091359876

$$$$

          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 TTDC00150>
7.44369749923271

><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 TTDC00150>
7.13667713987954

><pIC50 value against TTDC00076>
7.53760200210104

$$$$

          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 TTDC00150>
6.40671393297954

><pIC50 value against TTDC00076>
6.74714696902011

$$$$

          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
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    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 TTDC00150>
7.4089353929735

><pIC50 value against TTDC00076>
7.55284196865778

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    0.5753   -1.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1056   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3760    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -0.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -0.0322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5194   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

><pIC50 value against TTDC00150>
6.56863623584101

><pIC50 value against TTDC00076>
6.0087739243075

$$$$

          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 TTDC00150>
7.3767507096021

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.3500   -5.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -5.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0875   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -5.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2875   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -8.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.5292   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0000   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 19  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 29  1  0     0  0
 25  3  1  0     0  0
 26 12  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 22  2  0     0  0
 30 16  1  0     0  0
 31  5  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 32  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  2  0     0  0
 13 20  1  0     0  0
 10 12  1  0     0  0
 28 24  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.78781239559604

><pIC50 value against TTDC00076>
6.72353819582676

$$$$

          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 TTDC00150>
5.41907502432438

><pIC50 value against TTDC00076>
6.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.8750   -1.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.8292    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 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  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  8  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 27  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 20 21  2  0     0  0
  4  6  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.26760624017703

><pIC50 value against TTDC00076>
8.08092190762393

$$$$

  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 TTDC00150>
9.69897000433602

><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 TTDC00150>
8.16115090926274

><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 TTDC00150>
8.39794000867204

><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 TTDC00150>
8.52287874528034

><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 TTDC00150>
7.20760831050175

><pIC50 value against TTDC00076>
6.50863830616573

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 21  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 23  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 17  1  0     0  0
 23 11  1  0     0  0
 24  9  1  0     0  0
 17 18  2  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.58502665202918

><pIC50 value against TTDC00076>
6.76955107862173

$$$$

          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 TTDC00150>
6.87614835903291

><pIC50 value against TTDC00076>
7.20760831050175

$$$$

  SciTegic01161211212D

 29 31  0  0  0  0            999 V2000
    2.4505  -21.2540    0.0000 C   0  0
    1.7336  -21.6624    0.0000 C   0  0
    1.7290  -22.4828    0.0000 C   0  0
    2.4394  -22.9010    0.0000 N   0  0
    3.1626  -21.6660    0.0000 C   0  0
    1.7360  -20.8443    0.0000 S   0  0
    3.1652  -20.8402    0.0000 C   0  0
    3.1672  -22.4906    0.0000 C   0  0
    1.0227  -21.2590    0.0000 C   0  0
    0.3088  -20.8446    0.0000 C   0  0
   -0.4041  -21.2586    0.0000 C   0  0
   -0.4021  -22.0847    0.0000 C   0  0
    0.3188  -22.4950    0.0000 C   0  0
    1.0287  -22.0786    0.0000 C   0  0
    1.3169  -20.1246    0.0000 O   0  0
    2.1421  -20.1246    0.0000 O   0  0
   -1.1149  -22.5003    0.0000 O   0  0
   -1.8313  -22.0908    0.0000 C   0  0
   -1.8296  -21.2677    0.0000 C   0  0
   -2.5452  -20.8583    0.0000 C   0  0
   -3.2590  -21.2740    0.0000 C   0  0
   -3.2528  -22.1034    0.0000 C   0  0
   -2.5368  -22.5092    0.0000 C   0  0
   -3.9760  -20.8654    0.0000 Cl  0  0
    3.8803  -21.2519    0.0000 N   0  0
    3.1643  -20.0151    0.0000 O   0  0
    4.5945  -20.8384    0.0000 O   0  0
    2.4318  -23.7262    0.0000 C   0  0
    1.7134  -24.1322    0.0000 C   0  0
 14  9  1  0
  6 15  2  0
  1  7  1  0
  6 16  2  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
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
9

$$$$

          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 TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
5.31875876262441

$$$$

  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 TTDC00150>
8.0268721464003

><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 TTDC00150>
9.15490195998574

><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 TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
6.69897000433602

$$$$

  SciTegic01161211212D

 28 30  0  0  0  0            999 V2000
    1.6972  -16.7347    0.0000 C   0  0
    0.9800  -17.1435    0.0000 C   0  0
    0.9753  -17.9644    0.0000 C   0  0
    1.6862  -18.3829    0.0000 N   0  0
    2.4098  -17.1471    0.0000 C   0  0
    0.9823  -16.3248    0.0000 S   0  0
    2.4125  -16.3207    0.0000 C   0  0
    2.4144  -17.9721    0.0000 C   0  0
    0.2685  -16.7397    0.0000 C   0  0
   -0.4458  -16.3251    0.0000 C   0  0
   -1.1592  -16.7393    0.0000 C   0  0
   -1.1572  -17.5659    0.0000 C   0  0
   -0.4359  -17.9765    0.0000 C   0  0
    0.2745  -17.5598    0.0000 C   0  0
    0.5630  -15.6047    0.0000 O   0  0
    1.3887  -15.6047    0.0000 O   0  0
   -1.8705  -17.9819    0.0000 O   0  0
   -2.5873  -17.5720    0.0000 C   0  0
   -2.5857  -16.7486    0.0000 C   0  0
   -3.3017  -16.3388    0.0000 C   0  0
   -4.0159  -16.7548    0.0000 C   0  0
   -4.0097  -17.5847    0.0000 C   0  0
   -3.2931  -17.9907    0.0000 C   0  0
   -4.7332  -16.3459    0.0000 Cl  0  0
    3.1280  -16.7326    0.0000 N   0  0
    2.4115  -15.4950    0.0000 O   0  0
    3.8426  -16.3190    0.0000 O   0  0
    1.6785  -19.2085    0.0000 C   0  0
 13 14  2  0
 14  9  1  0
  6 15  2  0
  1  7  1  0
  6 16  2  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
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.0250   -2.2500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2375   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.1750    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  4  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  5  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 10  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 16 19  2  0     0  0
 23 10  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.1444808443322

><pIC50 value against TTDC00076>
6.35654732351381

$$$$

          11280714482D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    3.6917   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1542    0.0333    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  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 12  3  0     0  0
 12 27  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 11  1  0     0  0
 27 28  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 22 21  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.08092190762393

><pIC50 value against TTDC00076>
6.32148162095989

$$$$

  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 TTDC00150>
9.69897000433602

><pIC50 value against TTDC00076>
8.63827216398241

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.9000   -4.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1792   -3.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -0.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0167   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.3417    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  2  0     0  0
  5 12  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  2  1  0     0  0
 12 20  2  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 28  1  0     0  0
 21 27  2  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25  4  1  0     0  0
 26 29  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 19  2  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 10  1  0     0  0
 34 35  1  0     0  0
 35 13  2  0     0  0
 36 13  1  0     0  0
 37 32  1  0     0  0
 26 30  2  0     0  0
 12 21  1  0     0  0
 34 25  2  0     0  0
 10 23  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

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

><pIC50 value against TTDC00150>
8.2839966563652

><pIC50 value against TTDC00076>
10.301029995664

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 28  0     0  0            999 V2000
    5.4917   -1.1750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3125   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -9.4167    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 27  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 19  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.49620931694282

><pIC50 value against TTDC00076>
5.53313237964589

$$$$

          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 TTDC00150>
7.92081875395237

><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 TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.67778070526608

$$$$

  CDK    9/16/09,10:9

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

><pIC50 value against TTDC00150>
6.80966830182971

><pIC50 value against TTDC00076>
6.22841251911874

$$$$

  SciTegic04301217312D

 49 53  0  0  0  0            999 V2000
    7.6563   -3.9146    0.0000 N   0  0
    8.0792   -4.6350    0.0000 C   0  0
    8.9142   -4.6259    0.0000 C   0  0
    9.3245   -5.3380    0.0000 O   0  0
   10.1513   -5.3373    0.0000 C   0  0
   10.5659   -6.0493    0.0000 C   0  0
   11.3925   -6.0485    0.0000 O   0  0
   11.8072   -6.7605    0.0000 C   0  0
   12.6338   -6.7597    0.0000 C   0  0
   13.0442   -7.4718    0.0000 O   0  0
   13.8750   -7.4711    0.0000 C   0  0
   14.2856   -8.1831    0.0000 C   0  0
   15.1164   -8.1865    0.0000 O   0  0
   15.5246   -8.8979    0.0000 C   0  0
   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
   17.5722   -8.3613    0.0000 N   0  0
   16.7687   -8.1829    0.0000 C   0  0
   18.1976   -7.8142    0.0000 C   0  0
   18.0383   -7.0062    0.0000 C   0  0
   18.6598   -6.4715    0.0000 F   0  0
    6.4164   -1.7751    0.0000 C   0  0
    6.8285   -2.4887    0.0000 N   0  0
    5.7009   -0.5350    0.0000 N   0  0
    5.7009   -1.3631    0.0000 C   0  0
    7.1319   -1.3631    0.0000 C   0  0
    7.1319   -0.5350    0.0000 N   0  0
    6.4123   -0.1230    0.0000 C   0  0
    6.4039    0.7010    0.0000 O   0  0
    4.9794   -1.7844    0.0000 O   0  0
    7.8534   -1.7844    0.0000 O   0  0
    5.8835   -2.4106    0.0000 C   0  0
    5.0719   -2.2692    0.0000 C   0  0
    4.5476   -2.9000    0.0000 C   0  0
    4.8297   -3.6752    0.0000 C   0  0
    5.6375   -3.8162    0.0000 C   0  0
    6.1668   -3.1799    0.0000 C   0  0
    4.3056   -4.3201    0.0000 O   0  0
    4.5960   -5.0929    0.0000 C   0  0
    4.0722   -5.7302    0.0000 C   0  0
    4.3578   -6.4982    0.0000 C   0  0
    5.1730   -6.6392    0.0000 C   0  0
    5.6940   -5.9935    0.0000 C   0  0
    5.4096   -5.2279    0.0000 C   0  0
    6.4159   -3.2009    0.0000 C   0  0
    6.8286   -3.9125    0.0000 C   0  0
    8.0672   -3.2029    0.0000 C   0  0
    7.6569   -2.4852    0.0000 C   0  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
 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 TTDC00150>
7.29242982390206

><pIC50 value against TTDC00076>
7.56863623584101

$$$$

          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
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    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 TTDC00150>
8.95860731484177

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

  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 TTDC00150>
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 TTDC00150>
8.27572413039921

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.8292   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7375   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7917   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -5.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14 11  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 22  2  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24  5  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 21 18  1  0     0  0
 10 14  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.1792   -6.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3542   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0917   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -9.7667    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 30  2  0     0  0
 34 31  1  0     0  0
 35 32  2  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 20 18  2  0     0  0
 10 14  1  0     0  0
 36 37  2  0     0  0
 34 38  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.1249387366083

><pIC50 value against TTDC00076>
7.33724216831843

$$$$

  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 TTDC00150>
9.09691001300806

><pIC50 value against TTDC00076>
7.37161106994969

$$$$

          11280714532D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    1.3417    0.8333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.3542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5000   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0875    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0958    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
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  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18 11  2  0     0  0
 19 29  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 27  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
 30 24  1  0     0  0
 31 36  1  0     0  0
 32 17  1  0     0  0
 33 17  2  0     0  0
 34 21  1  0     0  0
 35 30  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 32  2  0     0  0
 39 37  2  0     0  0
 24 26  2  0     0  0
 10  3  2  0     0  0
  5  4  1  0     0  0
 31 19  2  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

  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 TTDC00150>
9.18045606445813

><pIC50 value against TTDC00076>
5.61978875828839

$$$$

          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 TTDC00150>
7.44369749923271

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.2667   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8792   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00150>
7.17392519729917

><pIC50 value against TTDC00076>
8.44369749923271

$$$$

          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
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    5.2500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    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
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    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
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  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
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 15 21  2  0     0  0
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 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 TTDC00150>
7.63827216398241

><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
    9.8037  -14.7560    0.0000 C   0  0
    9.8008  -13.9255    0.0000 C   0  0
    9.0854  -13.5164    0.0000 C   0  0
   10.5188  -15.1674    0.0000 O   0  0
    6.2301  -13.5171    0.0000 C   0  0
    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
  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
 31 33  1  0
M  END

><pIC50 value against TTDC00150>
8.25963731050576

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          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
 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 TTDC00150>
7.95860731484177

><pIC50 value against TTDC00076>
7.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.9792   -1.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2542   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    1.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.1125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  2  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  2  1  0     0  0
 12 32  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 16  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30  5  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 21  1  0     0  0
 35 12  1  0     0  0
 36 12  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 39 35  1  0     0  0
 40 38  1  0     0  0
 21 23  2  0     0  0
 22 29  2  0     0  0
 14 10  2  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.8750   -1.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -3.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  3  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  8  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  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 19  1  0     0  0
 24 23  1  0     0  0
 19 21  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.44369749923271

><pIC50 value against TTDC00076>
8.63827216398241

$$$$

  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
   -3.4882    4.0039    0.0000 O   0  0
   -4.9126    1.5264    0.0000 O   0  0
   -2.0640    1.5264    0.0000 O   0  0
   -3.4889    0.1061    0.0000 C   0  0
   -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
   -5.4360    0.5232    0.0000 C   0  0
   -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 TTDC00150>
6.19044028536473

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

          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 TTDC00150>
8.30102999566398

><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 TTDC00150>
8.69897000433602

><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 TTDC00150>
9.48148606012211

><pIC50 value against TTDC00076>
8.72124639904717

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 21  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24  9  1  0     0  0
 17 18  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
7.85387196432176

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0750   -1.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    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  5  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     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 26  1  0     0  0
 14 13  3  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21  4  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 23 22  1  0     0  0
  6  5  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
7.29242982390206

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.6750  -11.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9625  -12.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3917  -12.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875  -11.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750  -10.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2417  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3750  -12.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -12.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042  -11.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292  -12.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417  -10.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -9.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1833  -10.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250  -12.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000  -10.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -8.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -8.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125  -10.8250    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  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 10  6  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.46852108295774

><pIC50 value against TTDC00076>
6.42712839779952

$$$$

          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 TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
9.09691001300806

$$$$

          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 TTDC00150>
7.74472749489669

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.3417   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1667   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -8.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1125   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -9.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -9.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -9.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -10.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167  -10.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 25  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 22  2  0     0  0
 17 12  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 15 18  2  0     0  0
 23 16  1  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.8750   -0.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -1.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -6.2292    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 12  1  0     0  0
  5  3  1  0     0  0
  6  3  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  8  1  0     0  0
 13  7  2  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  9  2  0     0  0
 18  9  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 19  1  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  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
 19 21  2  0     0  0
  4  6  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.85387196432176

><pIC50 value against TTDC00076>
8.58502665202918

$$$$

  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
    3.0694  -10.3614    0.0000 C   0  0
    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 TTDC00150>
9.22184874961636

><pIC50 value against TTDC00076>
9.74472749489669

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.8750   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.3917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3625   -1.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2375   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  2  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  3  2  0     0  0
 15  3  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 24  2  0     0  0
 23 27  2  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 18  2  0     0  0
 27 21  1  0     0  0
 28 17  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 22 26  1  0     0  0
  5  6  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.88605664769316

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
9.67778070526608

$$$$

  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
   23.3743  -17.3357    0.0000 C   0  0
   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
 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
 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 TTDC00150>
7.39794000867204

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          11280715142D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.4292   -5.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1375   -6.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1000   -7.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3250   -6.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4875   -8.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -9.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6750   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3000   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -2.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -9.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.5125    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 27  2  0     0  0
 25 23  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 19  1  0     0  0
 30 11  2  0     0  0
 31  8  2  0     0  0
 32 24  1  0     0  0
 33 16  1  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 24 26  1  0     0  0
  3  8  1  0     0  0
 36 31  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
5.82390874094432

$$$$

  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
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 41 42  1  0
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 18 19  1  0
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 77 78  1  0
 78 74  1  0
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 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 TTDC00150>
5.30102999566398

><pIC50 value against TTDC00076>
5.30102999566398

$$$$

          11280715142D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    6.6750   -5.9625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -8.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.9500   -8.5750    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5792   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.0250   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -10.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -10.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -11.2417    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  2  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 21  1  0     0  0
 21 25  2  0     0  0
 22 20  1  0     0  0
 23 30  2  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 10  2  0     0  0
 33  8  2  0     0  0
 34 15  2  0     0  0
 35 15  1  0     0  0
 36 32  1  0     0  0
 37 36  2  0     0  0
 38 35  2  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 24 21  1  0     0  0
  3  8  1  0     0  0
 37 33  1  0     0  0
 23 31  1  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715142D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.6750   -5.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -8.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.9625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.9500   -8.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667  -10.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 31  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 10  1  0     0  0
 29  9  2  0     0  0
 30  8  2  0     0  0
 31 27  2  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
 34 33  1  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
 22 24  1  0     0  0
  4  8  1  0     0  0
 36 30  1  0     0  0
 17 32  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.8667   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -6.9500    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  6  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  5  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  5  2  0     0  0
 14  7  2  0     0  0
 15  7  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
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26  8  2  0     0  0
 27 22  1  0     0  0
 28  9  2  0     0  0
 29 16  2  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
 22 24  2  0     0  0
  4 20  1  0     0  0
 33 28  1  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.33724216831843

><pIC50 value against TTDC00076>
8.48148606012211

$$$$

          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 TTDC00150>
7.26760624017703

><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
    4.2417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
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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
    5.0125   -5.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3667   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4500   -5.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8375   -5.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  2  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 27  1  0     0  0
 29 27  2  0     0  0
 30 10  1  0     0  0
 31 21  1  0     0  0
  7  8  2  0     0  0
 14 25  1  0     0  0
M  CHG  2   9   1  16  -1
M  END

><pIC50 value against TTDC00150>
8.30102999566398

><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
   -5.5866   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8741    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.0367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.7512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9366   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -2.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 10  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 32  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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 TTDC00150>
8.88605664769316

><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
    6.9917   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5417   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    3.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -8.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00150>
7.52287874528034

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

          11280714532D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    5.2792    0.2458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8625   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.4292    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  7  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 15  1  0     0  0
 25 21  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 21 22  2  0     0  0
  6  9  1  0     0  0
 27 13  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
8.15490195998574

><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 TTDC00150>
8.30102999566398

><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 TTDC00150>
7.20065945054642

><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 TTDC00150>
6.88941028970075

><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 TTDC00150>
7.61978875828839

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.6750   -5.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -7.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -8.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -8.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.2667    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14 11  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 10  2  0     0  0
 27  8  2  0     0  0
 28 22  1  0     0  0
 29 28  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 22 24  1  0     0  0
  3  8  1  0     0  0
 31 27  1  0     0  0
 14 13  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.52287874528034

><pIC50 value against TTDC00076>
8.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    2.6167    0.7333    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8917    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -0.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    2.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 25  1  0     0  0
  7  6  3  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  1  0     0  0
 14  5  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19 15  1  0     0  0
 20 13  2  0     0  0
 21 16  2  0     0  0
 22 14  1  0     0  0
 23 29  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28  7  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 18 20  1  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.83564714421556

><pIC50 value against TTDC00076>
6.45717457304082

$$$$

  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 TTDC00150>
7.13076828026902

><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 TTDC00150>
8.61978875828839

><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 TTDC00150>
8.74472749489669

><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 TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
8.04575749056067

$$$$

          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 TTDC00150>
8.30980391997149

><pIC50 value against TTDC00076>
8.30980391997149

$$$$

  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 TTDC00150>
6.22184874961636

><pIC50 value against TTDC00076>
5.49485002168009

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     0  0            999 V2000
    3.5292   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3500   -2.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -7.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -8.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0375   -8.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2042   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.9292    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
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 27  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17 19  1  0     0  0
 18 24  2  0     0  0
 19 12  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 18  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 17  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 15  1  0     0  0
 33 15  1  0     0  0
 34 29  1  0     0  0
 17 20  2  0     0  0
 25 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.72124639904717

><pIC50 value against TTDC00076>
7.82390874094432

$$$$

          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 TTDC00150>
7.53017798402184

><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 TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
8.88605664769316

$$$$

          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 TTDC00150>
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 TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
9

$$$$

          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 TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
9.26760624017703

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.3042   -8.4417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4792   -8.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2125   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -9.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792  -10.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5375   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -9.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167  -11.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125  -11.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -11.2917    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  4  2  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  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19 23  1  0     0  0
 20 11  1  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26 21  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 28  2  0     0  0
 36 32  2  0     0  0
 37 34  1  0     0  0
 22 19  2  0     0  0
 10 14  1  0     0  0
 35 36  1  0     0  0
 33 37  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.01818139282934

><pIC50 value against TTDC00076>
6.25649023527157

$$$$

          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 TTDC00150>
7.07572071393812

><pIC50 value against TTDC00076>
6.70114692359029

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 25  0     0  0            999 V2000
    4.1125   -2.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8250   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5417   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.9667    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  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13 10  2  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 17  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
7.29242982390206

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
9

$$$$

          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 TTDC00150>
8.30102999566398

><pIC50 value against TTDC00076>
8.76955107862173

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.1167   -4.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    1.3708    0.0000 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  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 20  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 30  2  0     0  0
 22 14  2  0     0  0
 23 19  1  0     0  0
 24 13  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 22  1  0     0  0
 31 25  1  0     0  0
 15 17  2  0     0  0
 21 10  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.36653154442041

><pIC50 value against TTDC00076>
6.7594507517174

$$$$

          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
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 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 TTDC00150>
8.63827216398241

><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 TTDC00150>
7.58502665202918

><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 TTDC00150>
9.27572413039921

><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 TTDC00150>
7.16115090926274

><pIC50 value against TTDC00076>
7.44369749923271

$$$$

  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 TTDC00150>
7.80410034759077

><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 TTDC00150>
9

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          11290715122D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   17.7402  -22.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7391  -22.8523    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4539  -23.2652    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1703  -22.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1675  -22.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4521  -21.6122    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0257  -21.6126    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3113  -22.0253    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5967  -21.6130    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8792  -21.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1625  -20.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8855  -23.2632    0.0000 S   0  0  3  0  0  0           0  0  0
   20.5958  -23.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   20.2980  -22.5488    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4763  -23.9796    0.0000 O   0  0  0  0  0  0           0  0  0
   21.3110  -23.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0248  -23.6775    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3124  -22.4387    0.0000 O   0  0  0  0  0  0           0  0  0
   22.7400  -23.2662    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5944  -24.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8776  -24.9106    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8759  -25.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5902  -26.1494    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3077  -25.7337    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3060  -24.9108    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  1  7  1  0     0  0
 12 15  2  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
  9 10  3  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  4 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 13 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.16749108729376

><pIC50 value against TTDC00076>
6.90657831483776

$$$$

          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 TTDC00150>
6.99567862621736

><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 TTDC00150>
9.52287874528034

><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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
9.69897000433602

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.5792   -2.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250   -1.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2750   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -5.2292    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 28  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 24  2  0     0  0
 18 17  1  0     0  0
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 20  6  2  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23  8  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
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 29 30  1  0     0  0
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 31  3  1  0     0  0
 32 16  1  0     0  0
 33 26  1  0     0  0
 34 27  2  0     0  0
 35 21  1  0     0  0
 36  5  1  0     0  0
 25 17  1  0     0  0
 12 16  1  0     0  0
 33 30  2  0     0  0
 15 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.17979854051436

><pIC50 value against TTDC00076>
6.02136305161553

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    3.3667   -1.1125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5417   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -0.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000   -1.2250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 21  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 17  1  0     0  0
 24  9  1  0     0  0
 17 18  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
7.67778070526608

$$$$

  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 TTDC00150>
8.72124639904717

><pIC50 value against TTDC00076>
6.16621562534352

$$$$

          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 TTDC00150>
7.06550154875643

><pIC50 value against TTDC00076>
7.52287874528034

$$$$

          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 TTDC00150>
7.95860731484177

><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 TTDC00150>
6.40782324260413

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9 13  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  2  1  0     0  0
 21  4  1  0     0  0
 22  5  2  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 23 25  2  0     0  0
 28 21  2  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.36653154442041

><pIC50 value against TTDC00076>
8

$$$$

          11280715082D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    2.9167   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6292   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  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  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.85387196432176

><pIC50 value against TTDC00076>
7.95860731484177

$$$$

          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 TTDC00150>
7.79588001734407

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.8750   -2.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -3.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8375   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 18 16  1  0     0  0
 10  7  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.67778070526608

><pIC50 value against TTDC00076>
7.60205999132796

$$$$

  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 TTDC00150>
6.58502665202918

><pIC50 value against TTDC00076>
6.03151705144607

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    6.5500   -5.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7625   -5.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9417   -5.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9250    0.0000 C   0  0  0  0  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  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  4  2  0     0  0
 16 18  1  0     0  0
 17  9  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 24  2  0     0  0
 24 10  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 16 19  2  0     0  0
 23 15  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00150>
6.86012091359876

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          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 TTDC00150>
8.22184874961636

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

  SciTegic01161211242D

 23 23  0  0  0  0            999 V2000
    3.1503   -0.7190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5244    2.0171    0.0000 C   0  0
    3.5936   -2.1529    0.0000 C   0  0
    3.9663    0.1609    0.0000 O   0  0
    2.7964    0.4276    0.0000 O   0  0
    3.6423    1.5807    0.0000 O   0  0
   -1.3515    1.0777    0.0000 N   0  0
    2.2987    3.5009    0.0000 N   0  0
    5.0562   -2.4858    0.0000 C   0  0
    2.5741   -3.2531    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    4.4797   -5.0191    0.0000 C   0  0
    3.0171   -4.6862    0.0000 C   0  0
    5.4993   -3.9188    0.0000 C   0  0
   11.2000    1.1429    0.0000 Cl  0  0
    3.2353    4.2510    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    4.9259   -6.4520    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
    6.0964   -6.7166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  2  0
  1  7  2  0
  4  8  2  0
  4 10  1  0
  5 11  1  0
  5 12  2  0
  3 13  1  0
  9 13  1  0
  2 14  1  0
 12 16  1  0
 15 16  2  0
 11 17  2  0
 15 17  1  0
 10 19  1  0
 14 20  1  0
 15 21  1  0
  9 22  1  0
 20 22  1  0
 21 23  1  0
M  END

><pIC50 value against TTDC00150>
8.29242982390206

><pIC50 value against TTDC00076>
7.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    1.8875   -2.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1750   -2.8042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7542   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    2.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3167    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    1.7333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9708   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4000   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 13  2  0     0  0
 11 21  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  6  2  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 15  2  0     0  0
 24 11  1  0     0  0
 25 27  2  0     0  0
 26 19  2  0     0  0
 27 20  1  0     0  0
 28 14  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 16  7  1  0     0  0
 26 25  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

  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 TTDC00150>


><pIC50 value against TTDC00076>


$$$$

          11280715082D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.4375   -1.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7250   -1.8917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.1708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 20  1  0     0  0
 19 25  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 19  1  0     0  0
 28 18  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 12  7  1  0     0  0
 18 21  2  0     0  0
 26 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

          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 TTDC00150>
7.49485002168009

><pIC50 value against TTDC00076>
7.43179827593301

$$$$

          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 TTDC00150>
7.22914798835786

><pIC50 value against TTDC00076>
6.98716277529483

$$$$

          11290715122D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -3.9848   -3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9859   -4.1732    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2711   -4.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5547   -4.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5575   -3.3422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2729   -2.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6993   -2.9335    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4137   -3.3461    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8395   -4.5841    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1292   -4.9958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4270   -3.8696    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2487   -5.3005    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4140   -4.5846    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2998   -4.9983    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4126   -3.7596    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1306   -5.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4168   -6.2346    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2984   -5.8233    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0121   -6.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7273   -5.8257    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4411   -6.2395    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0150   -4.5870    0.0000 O   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
  5  6  2  0     0  0
  9 12  2  0     0  0
  6  1  1  0     0  0
 10 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  7  1  0     0  0
 13 15  2  0     0  0
  3  4  2  0     0  0
 10 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  4  9  1  0     0  0
 18 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
 14 22  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
6.92445303860747

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    9.7917   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -4.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -1.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6667   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5292   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2250   -3.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0750    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    2.9583    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 20  1  0     0  0
 19 27  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 12  7  1  0     0  0
 21 18  2  0     0  0
 26 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.46852108295774

$$$$

          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 TTDC00150>
7.10237290870956

><pIC50 value against TTDC00076>
6.04239271293991

$$$$

          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 TTDC00150>
7.92081875395237

><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 TTDC00150>
9.45593195564972

><pIC50 value against TTDC00076>
10

$$$$

          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 TTDC00150>
9

><pIC50 value against TTDC00076>
8.04095860767891

$$$$

  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 TTDC00150>
9.69897000433602

><pIC50 value against TTDC00076>
9.22184874961636

$$$$

          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 TTDC00150>
8.09691001300806

><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 TTDC00150>
7.49485002168009

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.4292   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -2.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1500   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1625   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7167   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1458   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8

$$$$

  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
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   -0.6279    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

><pIC50 value against TTDC00150>
7.18708664335714

><pIC50 value against TTDC00076>
7.2839966563652

$$$$

          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
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    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
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    4.4250   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDC00150>
7.69897000433602

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    0.7583   -7.7666    0.0000 C   0  0
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    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
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    0.6950   -6.1397    0.0000 O   0  0
   -0.6967   -7.0261    0.0000 O   0  0
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    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
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    7.1861   -8.1266    0.0000 C   0  0
    7.9009   -8.5382    0.0000 C   0  0
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    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
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    8.7320  -11.7094    0.0000 C   0  0
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   10.0970  -11.2766    0.0000 C   0  0
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    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 TTDC00150>
8.82390874094432

><pIC50 value against TTDC00076>
5.79588001734407

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    2.9792   -1.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2542   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6917   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  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  5  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17  4  1  0     0  0
 18  5  2  0     0  0
 19 21  1  0     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 19 20  2  0     0  0
 24 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.07572071393812

><pIC50 value against TTDC00076>
8.09691001300806

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
   -0.3858   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -1.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -0.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    0.0088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    2.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 21 13  1  0  0  0  0
 29 13  2  0  0  0  0
 30 13  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  2  0  0  0  0
 20 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
8.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    7.3542   -4.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0625   -5.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2500   -5.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0250   -6.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -8.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7917   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -10.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -9.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917  -10.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042  -10.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -8.5250    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  6  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  5  1  0     0  0
 16 24  1  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 19  1  0     0  0
 30 10  2  0     0  0
 31  8  2  0     0  0
 32 26  1  0     0  0
 33 16  1  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 26 28  1  0     0  0
  4  8  1  0     0  0
 36 31  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.49894073778225

><pIC50 value against TTDC00076>
6.7281583934635

$$$$

          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 TTDC00150>
7.09691001300806

><pIC50 value against TTDC00076>
7.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.8750   -0.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -1.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  2  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  8  1  0     0  0
 14  5  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 15  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 18  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 29  1  0     0  0
 29 15  2  0     0  0
 30 28  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 22 23  2  0     0  0
  4  7  1  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.55284196865778

><pIC50 value against TTDC00076>
8.38721614328026

$$$$

          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
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  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
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 14  5  1  0     0  0
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 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
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 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 TTDC00150>
8.34678748622466

><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 TTDC00150>
7.61978875828839

><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 TTDC00150>
7.65169513695184

><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 TTDC00150>
9.39794000867204

><pIC50 value against TTDC00076>
8.82390874094432

$$$$

          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 TTDC00150>
6.52287874528034

><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 TTDC00150>
9.04575749056067

><pIC50 value against TTDC00076>
9.30102999566398

$$$$

          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 TTDC00150>
7.18045606445813

><pIC50 value against TTDC00076>
7.11918640771921

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.7417   -7.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0292   -8.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4667   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6167   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -9.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750   -7.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0375   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -6.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -8.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -9.4667    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 23  2  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 25  2  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 12  7  1  0     0  0
 18 20  2  0     0  0
 32 33  1  0     0  0
 30 34  2  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.52287874528034

$$$$

  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 TTDC00150>
9.18045606445813

><pIC50 value against TTDC00076>
5.65757731917779

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.9542   -1.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -2.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250   -3.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8500   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0125   -4.1042    0.0000 C   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
    2.2292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3875   -1.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917    4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.0917    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14 11  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 29  1  0     0  0
 18 17  3  0     0  0
 19  5  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  2  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 10  2  0     0  0
 29 31  1  0     0  0
 30  8  2  0     0  0
 31 24  1  0     0  0
 32 18  1  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
 26 24  1  0     0  0
  8  3  1  0     0  0
 30 34  1  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.53760200210104

><pIC50 value against TTDC00076>
7.48148606012211

$$$$

          11280715142D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.9042   -0.9417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4875   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    2.8000    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  3  3  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.43179827593301

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

  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 TTDC00150>
8.72124639904717

><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 TTDC00150>
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 TTDC00150>
8

><pIC50 value against TTDC00076>
8.35654732351381

$$$$

  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 TTDC00150>
8.04575749056067

><pIC50 value against TTDC00076>
5.9100948885606

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.6750   -4.4750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -5.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -6.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -7.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292  -10.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167  -10.8167    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 23  2  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25  9  2  0     0  0
 26 21  1  0     0  0
 27  8  2  0     0  0
 28 20  1  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 25  1  0     0  0
 33 32  2  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
 20 22  1  0     0  0
  4  8  1  0     0  0
 33 27  1  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.58502665202918

><pIC50 value against TTDC00076>
7.74472749489669

$$$$

          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 TTDC00150>
8

><pIC50 value against TTDC00076>
8.15490195998574

$$$$

  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 TTDC00150>
5.64263696938486

><pIC50 value against TTDC00076>
5.25963731050576

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    0.7333    0.0000 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  3  1  0     0  0
  6  4  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  6  2  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 17  2  0     0  0
 24 18  1  0     0  0
 25 14  1  0     0  0
 26 13  1  0     0  0
 27 13  2  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 21 22  2  0     0  0
  4 19  1  0     0  0
 35 33  2  0     0  0
 34 31  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.88605664769316

><pIC50 value against TTDC00076>
8.92081875395237

$$$$

  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 TTDC00150>
9.69897000433602

><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 TTDC00150>
8

><pIC50 value against TTDC00076>
8.36653154442041

$$$$

  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 TTDC00150>
6.92081875395237

><pIC50 value against TTDC00076>
5.88605664769316

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    6.6750   -5.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -5.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -7.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -5.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -7.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -8.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3292   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542  -10.2875    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  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  5  2  0     0  0
 15  9  2  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 10  2  0     0  0
 25  8  2  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 28  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
 20 22  1  0     0  0
  3  8  1  0     0  0
 31 25  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.88605664769316

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.7042   -2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9917   -2.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5792   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1375    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 14  7  1  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.15490195998574

><pIC50 value against TTDC00076>
7.4089353929735

$$$$

  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 TTDC00150>
8.76955107862173

><pIC50 value against TTDC00076>
5.74472749489669

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.8375    0.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.2083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8500   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 29  1  0     0  0
 17 16  3  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  4  1  0     0  0
 23  7  1  0     0  0
 24 26  2  0     0  0
 25  8  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 30  1  0     0  0
 30 24  1  0     0  0
 31 17  1  0     0  0
 27 24  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7

><pIC50 value against TTDC00076>
7

$$$$

  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 TTDC00150>
8.38721614328026

><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 TTDC00150>
6.10182351650232

><pIC50 value against TTDC00076>
5.52432881167557

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    9.0167  -11.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3042  -11.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    9.7375  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292  -10.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -9.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8875  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167  -12.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -6.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7500  -12.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417  -11.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7292  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -11.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -8.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667  -11.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417  -10.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5792   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5875   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3000   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3000   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12 21  1  0     0  0
 13 12  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 19  1  0     0  0
 23 27  2  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 14  1  0     0  0
 29 23  1  0     0  0
 30 10  2  0     0  0
 31 13  2  0     0  0
 32 29  1  0     0  0
 33 34  2  0     0  0
 34 31  1  0     0  0
 16  7  1  0     0  0
 26 23  1  0     0  0
 20 12  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.1708   -7.6542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8833   -8.0750    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4458   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -8.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708   -8.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -6.0042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4333   -8.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625   -7.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8750   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -8.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7458   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4583   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.7667    0.0000 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  1  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 12  9  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7.48148606012211

><pIC50 value against TTDC00076>
6.43889861635094

$$$$

          11280715082D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    1.5542  -10.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417  -10.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2750  -10.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -9.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -8.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4250  -11.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542  -11.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -6.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2875  -11.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792  -10.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083  -10.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042  -10.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -8.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4500   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10 29  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 21  2  0     0  0
 20 26  2  0     0  0
 21 16  1  0     0  0
 22 15  2  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 18  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 10  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
 40 37  1  0     0  0
 14  7  1  0     0  0
 22 19  1  0     0  0
 27 20  1  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDC00150>
9

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
7.79048498545737

><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 TTDC00150>
7.56863623584101

><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 TTDC00150>
6.98716277529483

><pIC50 value against TTDC00076>
6.98716277529483

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    4.6125   -0.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -1.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2042   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -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 19  1  0     0  0
  7  6  3  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  1  0     0  0
 14  5  2  0     0  0
 15 16  2  0     0  0
 16 14  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 15 17  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.38721614328026

><pIC50 value against TTDC00076>
6.64975198166584

$$$$

  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 TTDC00150>
10

><pIC50 value against TTDC00076>
9.82390874094432

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    4.0750   -4.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4750   -4.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750   -4.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -5.6750    0.0000 S   0  0  0  0  0  0           0  0  0
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    4.0667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 10  2  0     0  0
 21  3  1  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 34  1  0     0  0
 30 19  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 35  1  0     0  0
 34 21  1  0     0  0
 35 29  1  0     0  0
 36 24  1  0     0  0
 37 25  1  0     0  0
 38 31  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 26 28  1  0     0  0
 17 15  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.79588001734407

><pIC50 value against TTDC00076>
9.52287874528034

$$$$

  SciTegic04301217312D

 41 44  0  0  0  0            999 V2000
   -2.8918   -8.1449    0.0000 C   0  0
   -2.4793   -8.8593    0.0000 N   0  0
   -3.6038   -6.9117    0.0000 N   0  0
   -3.6038   -7.7366    0.0000 C   0  0
   -2.1799   -7.7366    0.0000 C   0  0
   -2.1799   -6.9117    0.0000 N   0  0
   -2.8918   -6.4951    0.0000 C   0  0
   -2.8918   -5.6702    0.0000 O   0  0
   -4.3175   -8.1501    0.0000 O   0  0
   -1.4661   -8.1501    0.0000 O   0  0
   -1.2437   -9.5742    0.0000 C   0  0
   -1.6542   -8.8557    0.0000 C   0  0
   -3.4627   -8.7479    0.0000 C   0  0
   -4.2708   -8.5520    0.0000 C   0  0
   -4.8415   -9.1544    0.0000 C   0  0
   -4.6048   -9.9513    0.0000 C   0  0
   -3.7922  -10.1426    0.0000 C   0  0
   -3.2251   -9.5388    0.0000 C   0  0
   -5.1710  -10.5511    0.0000 O   0  0
   -4.9346  -11.3414    0.0000 C   0  0
   -5.5047  -11.9379    0.0000 C   0  0
   -5.2688  -12.7276    0.0000 C   0  0
   -4.4655  -12.9186    0.0000 C   0  0
   -3.8983  -12.3139    0.0000 C   0  0
   -4.1369  -11.5265    0.0000 C   0  0
   -1.4801  -10.3693    0.0000 N   0  0
   -0.7988  -10.8391    0.0000 N   0  0
   -0.1415  -10.3361    0.0000 N   0  0
   -0.4168   -9.5558    0.0000 C   0  0
    0.6491  -10.5715    0.0000 C   0  0
    0.8406  -11.3739    0.0000 C   0  0
    1.6312  -11.6093    0.0000 O   0  0
    1.8227  -12.4116    0.0000 C   0  0
    2.6133  -12.6470    0.0000 C   0  0
    2.8048  -13.4494    0.0000 O   0  0
    3.5954  -13.6848    0.0000 C   0  0
    3.7869  -14.4871    0.0000 C   0  0
    4.5776  -14.7224    0.0000 O   0  0
    4.7691  -15.5249    0.0000 C   0  0
    5.5597  -15.7602    0.0000 C   0  0
    5.7512  -16.5625    0.0000 F   0  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
  3  7  1  0
 21 22  1  0
  4  1  1  0
 22 23  2  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
M  END

><pIC50 value against TTDC00150>
7.06048074738138

><pIC50 value against TTDC00076>
7.38721614328026

$$$$

          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 TTDC00150>
6.18508681872493

><pIC50 value against TTDC00076>
5.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   14.7542   -4.8917    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9292   -4.9167    0.0000 S   0  0  3  0  0  0           0  0  0
   15.1417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1625   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9000   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9667   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7000   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9667   -4.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7417   -7.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7417   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3542   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6292   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1542   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9917   -5.6042    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9167   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9167   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9875   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5042   -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  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 20  2  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21  6  1  0     0  0
 22 27  2  0     0  0
 23 14  2  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 17 15  1  0     0  0
 22 11  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
7.20065945054642

$$$$

  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 TTDC00150>
7.82390874094432

><pIC50 value against TTDC00076>
7.35654732351381

$$$$

          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 TTDC00150>
6.60554831917378

><pIC50 value against TTDC00076>
7.58502665202918

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    6.6750   -6.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -7.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3417   -8.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -8.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9167   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -10.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292  -10.0917    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  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15 10  2  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 20  1  0     0  0
 20 24  1  0     0  0
 21 19  1  0     0  0
 22 29  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 22  1  0     0  0
 26 16  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33  8  2  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
 36 32  1  0     0  0
 37 36  2  0     0  0
 20 23  2  0     0  0
  4  8  1  0     0  0
 37 33  1  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          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 TTDC00150>
7.20065945054642

><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 TTDC00150>
9

><pIC50 value against TTDC00076>
6.56863623584101

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.8750   -3.9125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -1.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8750   -2.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.4292    0.0000 O   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
    5.3917   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8 10  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  2  2  0     0  0
 19  2  2  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 25  2  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  9  1  0     0  0
 29 10  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
  3  6  1  0     0  0
 12  8  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.88605664769316

><pIC50 value against TTDC00076>
8.61978875828839

$$$$

          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 TTDC00150>
7.88605664769316

><pIC50 value against TTDC00076>
8.33724216831843

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    6.6750   -6.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3417   -8.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667   -6.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250  -10.4375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9500   -8.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917  -10.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9167   -5.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -2.5000    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
    7.0250   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -8.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -9.9542    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  3  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 11  1  0     0  0
 16  5  2  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  1  0     0  0
 25 29  2  0     0  0
 26 24  1  0     0  0
 27 34  2  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31 20  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 10  2  0     0  0
 37  8  2  0     0  0
 38 36  1  0     0  0
 39 38  2  0     0  0
 25 28  1  0     0  0
  3  8  1  0     0  0
 39 37  1  0     0  0
 27 35  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.39794000867204

><pIC50 value against TTDC00076>
8.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.8917   -6.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -7.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -5.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -6.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1875   -5.6667    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
    3.7500   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0417   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -6.0792    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  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 25  2  0     0  0
 19 20  1  0     0  0
 20 15  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 11  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 12  7  1  0     0  0
 19 21  2  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDC00150>
8.69897000433602

><pIC50 value against TTDC00076>
7.79588001734407

$$$$

          11280715082D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    6.2792   -2.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1000   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -5.7167    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  1  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  7  1  0     0  0
 14 10  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 13  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
 12 14  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDC00150>
7

><pIC50 value against TTDC00076>
6.97061622231479

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.6250   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9042   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6250   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7625    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12 19  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  2  1  0     0  0
 22  4  1  0     0  0
 23  5  2  0     0  0
 24 25  2  0     0  0
 25 16  1  0     0  0
 26 15  2  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 26 24  1  0     0  0
 30 22  2  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.92081875395237

><pIC50 value against TTDC00076>
9

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.2292   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4125   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -3.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -6.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    1.2208    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  6  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19 13  1  0     0  0
 20  2  1  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 18  1  0     0  0
 29 25  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 29  1  0     0  0
 25 27  1  0     0  0
  4 24  1  0     0  0
M  END

><pIC50 value against TTDC00150>
7.79588001734407

><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 TTDC00150>
8.09691001300806

><pIC50 value against TTDC00076>
5.10237290870956

$$$$

          11280714472D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.0667   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5000   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.7917    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.2167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2417    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 11  3  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 16  1  0     0  0
 25  5  1  0     0  0
 26 28  1  0     0  0
 27 12  1  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 22 21  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00150>
6.63264407897398

><pIC50 value against TTDC00076>
6.41228903498109

$$$$

          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 TTDC00150>
7.92811799269387

><pIC50 value against TTDC00076>
9.04575749056067

$$$$

          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 TTDC00150>
7.61978875828839

><pIC50 value against TTDC00076>
7.61978875828839

$$$$

          11280715092D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.0625   -2.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00150>
8.26760624017703

><pIC50 value against TTDC00076>
7.02273378757271

$$$$

  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
   11.8198   -2.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   -1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8468   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4858    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0679   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4769   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.5358   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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 
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 16 17  1  0  0  0  0 
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 35 37  1  6  0  0  0 
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 37 38  1  0  0  0  0 
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 38 39  1  0  0  0  0 
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 18 19  1  0  0  0  0 
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 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 TTDC00150>
7.30980391997149

><pIC50 value against TTDC00076>
5.89790947448816

$$$$

          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 TTDC00150>
9.09691001300806

><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 TTDC00150>
7.53760200210104

><pIC50 value against TTDC00076>
7.63827216398241

$$$$

          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 TTDC00150>
7.55284196865778

><pIC50 value against TTDC00076>
7.65757731917779

$$$$
