
          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 TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.30102999566398

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.63827216398241

><pIC50 value against TTDC00150>
8.56863623584101

$$$$

  SciTegic01161211272D

 38 42  0  0  0  0            999 V2000
   15.7542  -23.6375    0.0000 C   0  0
   15.0375  -24.0458    0.0000 C   0  0
   15.0328  -24.8661    0.0000 C   0  0
   15.7431  -25.2842    0.0000 N   0  0
   16.4598  -24.8759    0.0000 C   0  0
   16.4662  -24.0494    0.0000 C   0  0
   17.1861  -23.6375    0.0000 C   0  0
   17.1849  -24.4648    0.0000 C   0  0
   17.8997  -24.8777    0.0000 C   0  0
   18.6162  -24.4644    0.0000 C   0  0
   18.6133  -23.6338    0.0000 C   0  0
   17.8979  -23.2247    0.0000 C   0  0
   19.3290  -24.8795    0.0000 N   0  0
   19.3283  -25.7055    0.0000 C   0  0
   20.0393  -26.1167    0.0000 C   0  0
   20.7555  -25.7066    0.0000 N   0  0
   20.7562  -24.8807    0.0000 C   0  0
   20.0407  -24.4648    0.0000 C   0  0
   21.4653  -26.1166    0.0000 C   0  0
   21.4621  -26.9427    0.0000 C   0  0
   22.1748  -27.3567    0.0000 C   0  0
   22.8912  -26.9458    0.0000 C   0  0
   22.8903  -26.1165    0.0000 C   0  0
   22.1770  -25.7062    0.0000 C   0  0
   16.4715  -23.2251    0.0000 S   0  0
   15.0426  -23.2255    0.0000 C   0  0
   14.3282  -23.6381    0.0000 N   0  0
   15.0424  -22.4005    0.0000 O   0  0
   13.6136  -23.2258    0.0000 O   0  0
   15.8833  -22.6375    0.0000 O   0  0
   17.0542  -22.6375    0.0000 O   0  0
   23.6053  -27.3589    0.0000 C   0  0
   23.6045  -28.1839    0.0000 F   0  0
   24.3201  -26.9470    0.0000 F   0  0
   24.3167  -27.7708    0.0000 F   0  0
   15.7403  -26.1060    0.0000 C   0  0
   15.3227  -26.8175    0.0000 C   0  0
   16.1477  -26.8234    0.0000 C   0  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
 37 36  1  0
 38 37  1  0
 36 38  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  4 36  1  0
M  END

><pIC50 value against TTDC00104>
7.48678239993206

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00150>
8.79588001734407

$$$$

          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 TTDC00104>
8.60205999132796

><pIC50 value against TTDC00150>
8.43179827593301

$$$$

  SciTegic10191216022D

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

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00150>
5.39794000867204

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.84466396253494

><pIC50 value against TTDC00150>
6.66154350639539

$$$$

  SciTegic01161211252D

 39 42  0  0  0  0            999 V2000
    8.7333   -9.7042    0.0000 C   0  0
    8.7333  -10.5292    0.0000 C   0  0
    9.4454  -10.9375    0.0000 N   0  0
   10.1574  -10.5292    0.0000 C   0  0
   10.1574   -9.7042    0.0000 C   0  0
    9.4454   -9.2875    0.0000 C   0  0
    8.7177   -8.8798    0.0000 C   0  0
    8.7063   -8.0549    0.0000 O   0  0
    8.0090   -9.3022    0.0000 N   0  0
    7.2889   -8.8996    0.0000 O   0  0
   10.1542   -8.8708    0.0000 S   0  0
   10.8718   -9.2777    0.0000 C   0  0
   10.8745  -10.1011    0.0000 C   0  0
   11.5913  -10.5079    0.0000 C   0  0
   12.3035  -10.0898    0.0000 C   0  0
   12.2944   -9.2605    0.0000 C   0  0
   11.5770   -8.8575    0.0000 C   0  0
   13.0218  -10.4957    0.0000 N   0  0
   13.0263  -11.3218    0.0000 C   0  0
   13.7404  -11.7277    0.0000 C   0  0
   14.4536  -11.3121    0.0000 C   0  0
   14.4480  -10.4862    0.0000 C   0  0
   13.7293  -10.0758    0.0000 C   0  0
   15.1702  -11.7208    0.0000 C   0  0
   15.1747  -12.5458    0.0000 O   0  0
   15.8825  -11.3045    0.0000 N   0  0
    9.7375   -8.1542    0.0000 O   0  0
   10.5625   -8.1542    0.0000 O   0  0
   16.5969  -11.7183    0.0000 C   0  0
   16.5903  -10.0693    0.0000 C   0  0
   15.8740  -10.4838    0.0000 C   0  0
   17.3069  -10.4801    0.0000 N   0  0
   17.3039  -11.3040    0.0000 C   0  0
   16.5887   -9.2443    0.0000 C   0  0
   18.0190  -11.7155    0.0000 C   0  0
    9.4454  -11.7625    0.0000 C   0  0
    8.7309  -12.1750    0.0000 C   0  0
    8.7309  -13.0000    0.0000 O   0  0
    8.0164  -13.4125    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 30 34  1  0
 16 17  2  0
 33 35  1  0
 17 12  1  0
  3 36  1  0
  1  6  1  0
 36 37  1  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  1  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00150>
7.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.9877   -9.4421    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9877  -10.2704    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7044  -10.6843    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4161  -10.2704    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4161   -9.4421    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7044   -9.0278    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9828   -8.6139    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -7.7855    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2648   -9.0308    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5484   -8.6200    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7044  -11.5081    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8718  -11.5076    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5284  -11.5081    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7133  -12.3363    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9980  -12.7579    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4323  -12.7427    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4179   -8.6061    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1371   -9.0177    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8529   -9.4288    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5495   -8.3046    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7335   -9.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8482  -10.2538    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5586  -10.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2727  -10.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2716   -9.4283    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5606   -9.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9899  -10.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9894  -11.4966    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7022  -11.9072    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4134  -12.3174    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1218  -12.7242    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  6 17  1  0     0  0
  1  2  1  0     0  0
 17 18  1  0     0  0
  1  6  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 18 20  2  0     0  0
  2  3  1  0     0  0
 18 21  2  0     0  0
  3 11  1  0     0  0
 19 22  2  0     0  0
  7  9  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
  3  4  1  0     0  0
 24 25  1  0     0  0
 11 13  2  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
  9 10  1  0     0  0
 24 27  1  0     0  0
 11 14  1  0     0  0
 27 28  1  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  3  0     0  0
 14 16  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.01322826573375

><pIC50 value against TTDC00150>
5.68298189895189

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.83120797968582

><pIC50 value against TTDC00150>
5.67

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
    9.4875   -4.2208    0.0000 S   0  0
    9.8944   -3.5032    0.0000 O   0  0
    9.0694   -3.5096    0.0000 O   0  0
    8.7787   -4.6375    0.0000 C   0  0
    8.0667   -5.0542    0.0000 C   0  0
    8.0667   -5.8792    0.0000 C   0  0
    8.7787   -6.2875    0.0000 O   0  0
    9.4907   -5.8792    0.0000 C   0  0
    9.4907   -5.0542    0.0000 C   0  0
    8.0583   -4.2250    0.0000 C   0  0
   10.2052   -4.6277    0.0000 C   0  0
   10.2078   -5.4511    0.0000 C   0  0
   10.9247   -5.8579    0.0000 C   0  0
   11.6369   -5.4398    0.0000 C   0  0
   11.6277   -4.6105    0.0000 C   0  0
   10.9103   -4.2075    0.0000 C   0  0
    8.0554   -3.4000    0.0000 O   0  0
    7.3453   -4.6400    0.0000 N   0  0
    6.6294   -4.2301    0.0000 O   0  0
   12.3551   -5.8457    0.0000 O   0  0
   13.0658   -5.4267    0.0000 C   0  0
   13.7840   -5.8326    0.0000 C   0  0
   14.4946   -5.4136    0.0000 C   0  0
   15.2129   -5.8195    0.0000 N   0  0
   15.9235   -5.4005    0.0000 C   0  0
   16.6417   -5.8064    0.0000 C   0  0
   15.9160   -4.5755    0.0000 O   0  0
   16.6464   -6.6302    0.0000 C   0  0
   17.3638   -7.0361    0.0000 C   0  0
   18.0755   -6.6170    0.0000 C   0  0
   18.0652   -5.7878    0.0000 C   0  0
   17.3473   -5.3857    0.0000 C   0  0
   18.7942   -7.0220    0.0000 N   0  0
   18.8029   -7.8470    0.0000 C   0  0
   19.5043   -6.6020    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00150>
8.79588001734407

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
7.34678748622466

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.12

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.4633   -8.1041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4633   -8.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1805   -9.3376    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8928   -8.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8928   -8.1041    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1805   -7.6850    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4532   -7.2703    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4497   -6.4413    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7398   -7.6880    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0183   -7.2764    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1805  -10.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4603  -10.5813    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8956  -10.5813    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8956  -11.4100    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8889  -12.2391    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7246  -11.4135    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0668  -11.4067    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8923   -7.2679    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6108   -7.6735    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3258   -8.0831    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0226   -6.9559    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2101   -8.3992    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3259   -8.9043    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0354   -9.3137    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7438   -8.8988    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7377   -8.0741    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0276   -7.6733    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4601   -9.3077    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4645  -10.1287    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1762  -10.5332    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8796  -10.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5849  -11.3484    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5849  -12.1590    0.0000 O   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
  6 18  1  0     0  0
  1  6  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 19 21  2  0     0  0
  3 11  1  0     0  0
 19 22  2  0     0  0
  7  9  1  0     0  0
 20 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  3  4  1  0     0  0
 24 25  2  0     0  0
 11 13  1  0     0  0
 25 26  1  0     0  0
  9 10  1  0     0  0
 26 27  2  0     0  0
 27 20  1  0     0  0
 13 14  1  0     0  0
 25 28  1  0     0  0
  4  5  1  0     0  0
 28 29  1  0     0  0
 14 15  1  0     0  0
 29 30  1  0     0  0
 14 16  1  0     0  0
 30 31  3  0     0  0
  5  6  1  0     0  0
 31 32  1  0     0  0
 14 17  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.47625353318844

><pIC50 value against TTDC00150>
5.98380264648756

$$$$

          11280715442D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.8875    0.4833    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.8458    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    0.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4000    1.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3500    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.7792    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  8  1  0     0  0
 26  8  1  0     0  0
 27  4  1  0     0  0
 28 26  1  0     0  0
 29  7  1  0     0  0
 30 12  1  0     0  0
 31 32  1  0     0  0
 32 29  2  0     0  0
 22 21  1  0     0  0
 25 28  1  0     0  0
  4  2  2  0     0  0
 27 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.59074334796109

><pIC50 value against TTDC00150>
6.1232050237993

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.80520824227808

><pIC50 value against TTDC00150>
6.09474395125155

$$$$

  CDK    9/16/09,10:7

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.8989   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -1.9918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493   -2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9095    0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -3.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    0.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 26  1  0  0  0  0 
 22 27  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 17  1  0  0  0  0 
  5  6  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  2  0  0  0  0 
 17 19  2  0  0  0  0 
 11 12  2  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
  4  1  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 21 22  1  0  0  0  0 
 32 34  2  0  0  0  0 
  8  9  1  0  0  0  0 
 33 35  2  0  0  0  0 
 21 23  1  1  0  0  0 
 35 36  1  0  0  0  0 
 13 14  2  0  0  0  0 
 36 37  2  0  0  0  0 
 23 24  1  0  0  0  0 
 37 38  1  0  0  0  0 
  6  7  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 33  1  0  0  0  0 
 37 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.44369749923271

><pIC50 value against TTDC00150>
8.20065945054642

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -4.3689    1.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3689    0.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6543    0.2476    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9350    0.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9350    1.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6543    1.9071    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3735    2.3197    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0870    1.9051    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3758    3.1449    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8027    2.3157    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9478    2.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2291    1.9187    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5220    1.5082    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8192    2.6349    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6324    1.1987    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5267    0.6896    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8203    0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1105    0.6864    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1111    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8180    1.9150    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6038    0.2732    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3189    0.6850    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0330    0.2718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7415   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4520   -0.5501    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6555   -0.5776    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.6630   -1.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8303   -0.5819    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4807   -0.5779    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3285   -1.8782    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0821   -2.6610    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.2614   -2.6684    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0008   -1.8903    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7824   -3.3404    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1117   -1.6183    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  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  2  0     0  0
 27 30  2  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  7  8  1  0     0  0
 32 34  1  0     0  0
 16 17  1  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00150>
7.42021640338319

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  7  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 22  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 20  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 21 13  1  0     0  0
 20 26  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.46

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
10.2218487496164

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   -4.4792  -19.4375    0.0000 C   0  0
   -4.4792  -20.2625    0.0000 C   0  0
   -3.7671  -20.6708    0.0000 O   0  0
   -3.0551  -20.2625    0.0000 C   0  0
   -3.0551  -19.4375    0.0000 C   0  0
   -3.7671  -19.0208    0.0000 C   0  0
   -4.4948  -18.6132    0.0000 C   0  0
   -4.5062  -17.7882    0.0000 O   0  0
   -5.2035  -19.0355    0.0000 N   0  0
   -5.9236  -18.6330    0.0000 O   0  0
   -3.0583  -18.6042    0.0000 S   0  0
   -2.3407  -19.0111    0.0000 C   0  0
   -2.3380  -19.8344    0.0000 C   0  0
   -1.6212  -20.2412    0.0000 C   0  0
   -0.9090  -19.8231    0.0000 C   0  0
   -0.9181  -18.9939    0.0000 C   0  0
   -1.6355  -18.5908    0.0000 C   0  0
   -0.1907  -20.2290    0.0000 N   0  0
   -0.1862  -21.0551    0.0000 C   0  0
    0.5279  -21.4610    0.0000 C   0  0
    1.2411  -21.0455    0.0000 C   0  0
    1.2355  -20.2195    0.0000 C   0  0
    0.5168  -19.8091    0.0000 C   0  0
    1.9577  -21.4541    0.0000 C   0  0
    1.9622  -22.2791    0.0000 O   0  0
    2.6700  -21.0378    0.0000 N   0  0
   -3.4750  -17.8875    0.0000 O   0  0
   -2.6500  -17.8875    0.0000 O   0  0
    3.3844  -21.4516    0.0000 C   0  0
    3.3778  -19.8026    0.0000 C   0  0
    2.6615  -20.2171    0.0000 C   0  0
    4.0944  -20.2135    0.0000 N   0  0
    4.0914  -21.0374    0.0000 C   0  0
    4.8090  -19.8012    0.0000 C   0  0
    5.5215  -20.2168    0.0000 N   0  0
    6.2356  -19.8052    0.0000 C   0  0
    6.2363  -18.9793    0.0000 C   0  0
    5.5170  -18.5668    0.0000 C   0  0
    4.8058  -18.9807    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDC00104>
5.44369749923271

><pIC50 value against TTDC00150>
7.97061622231479

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  SciTegic02131210002D

 32 34  0  0  0  0            999 V2000
   12.4510  -27.3938    0.0000 O   0  0
   12.0426  -26.6813    0.0000 S   0  0
   11.6297  -27.3911    0.0000 O   0  0
   10.6175  -26.6854    0.0000 C   0  0  1  0  0  0
   11.3320  -26.2729    0.0000 N   0  0
   11.3312  -25.4478    0.0000 C   0  0
    9.9030  -26.2729    0.0000 C   0  0
   10.6175  -27.5105    0.0000 C   0  0
    9.9030  -25.4478    0.0000 O   0  0
    9.1884  -26.6854    0.0000 N   0  0
    8.4740  -26.2729    0.0000 O   0  0
   12.7611  -26.2722    0.0000 C   0  0
   13.4715  -26.6871    0.0000 C   0  0
   13.4657  -25.0370    0.0000 C   0  0
   12.7547  -25.4515    0.0000 C   0  0
   14.1854  -25.4489    0.0000 C   0  0
   14.1819  -26.2711    0.0000 C   0  0
   14.8911  -26.6833    0.0000 C   0  0
   15.6041  -26.2747    0.0000 C   0  0
   15.6036  -25.4493    0.0000 C   0  0
   14.8939  -25.0408    0.0000 C   0  0
   12.0453  -25.0346    0.0000 C   0  0
   12.0444  -24.2095    0.0000 C   0  0
   12.7586  -23.7963    0.0000 C   0  0
   11.3296  -23.7977    0.0000 C   0  0
   11.3320  -27.9230    0.0000 C   0  0
   11.3273  -28.7492    0.0000 C   0  0
   12.0409  -29.1616    0.0000 C   0  0
   12.7565  -28.7491    0.0000 C   0  0
   12.7538  -27.9197    0.0000 C   0  0
   12.0395  -27.5110    0.0000 C   0  0
   13.4716  -29.1606    0.0000 O   0  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
 26 27  2  0
  2  1  2  0
 27 28  1  0
 16 14  1  0
 28 29  2  0
  4  8  1  6
 29 30  1  0
 14 15  2  0
 30 31  2  0
 31 26  1  0
 15 12  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00104>
6.1511952989482

><pIC50 value against TTDC00150>
7.55284196865778

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.5167   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -5.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1167   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -6.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7375   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 18  2  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17 22  2  0     0  0
 18 23  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 15  1  0     0  0
 25  7  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  3  5  1  0     0  0
 21 28  2  0     0  0
 17 11  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.81247927916354

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   -3.3599   -5.7851    0.0000 C   0  0
   -2.9514   -6.5053    0.0000 C   0  0
   -2.1299   -6.5087    0.0000 C   0  0
   -1.7124   -5.7967    0.0000 N   0  0
   -2.1224   -5.0797    0.0000 C   0  0
   -2.9500   -5.0746    0.0000 C   0  0
   -0.8874   -5.8013    0.0000 S   0  0
   -0.4788   -6.5180    0.0000 C   0  0
   -1.1052   -5.0007    0.0000 O   0  0
   -0.1790   -5.3821    0.0000 O   0  0
    0.3462   -6.5226    0.0000 C   0  0  1  0  0  0
   -0.0655   -7.2418    0.0000 N   0  0
    0.7627   -5.8104    0.0000 C   0  0
    1.5877   -5.8149    0.0000 C   0  0  1  0  0  0
    2.0041   -5.1027    0.0000 C   0  0
    1.9962   -6.5316    0.0000 C   0  0
    2.8293   -5.1100    0.0000 N   0  0
    3.2457   -4.3986    0.0000 C   0  0
    2.8371   -3.6809    0.0000 C   0  0
    2.0078   -3.6790    0.0000 C   0  0
    1.5952   -4.3909    0.0000 N   0  0
    3.2525   -2.9681    0.0000 F   0  0
    1.0547   -6.9348    0.0000 C   0  0
    0.3498   -7.9547    0.0000 C   0  0
   -0.8905   -7.2449    0.0000 O   0  0
    1.1748   -7.9517    0.0000 O   0  0
   -4.1850   -5.7821    0.0000 C   0  0
   -4.5948   -5.0661    0.0000 C   0  0
   -5.4199   -5.0631    0.0000 C   0  0
   -5.8324   -4.3445    0.0000 C   0  0
   -6.6582   -4.3412    0.0000 C   0  0
   -7.0674   -5.0546    0.0000 C   0  0
   -6.6567   -5.7730    0.0000 C   0  0
   -5.8373   -5.7729    0.0000 C   0  0
   -5.4098   -3.6325    0.0000 Cl  0  0
   -7.0691   -6.4875    0.0000 F   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 33 36  1  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00150>
6.24412514432751

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.60205999132796

$$$$

          02060813482D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   11.9813   -9.0405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6991   -9.4509    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4115   -9.0347    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4072   -8.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6847   -7.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9752   -8.2180    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2696   -9.4568    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5561   -9.8754    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8527   -8.7453    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6885  -10.1670    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8392   -9.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5620  -10.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1279   -9.8855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4110   -9.4782    0.0000 S   0  0  0  0  0  0           0  0  0
   14.1184   -7.7907    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8354   -8.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5465   -7.7806    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2587   -7.3631    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9708   -6.9466    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  8 12  1  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  7  1  0     0  0
  4 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  3  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.24412514432751

><pIC50 value against TTDC00150>
5.69897000433602

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

  SciTegic11081110012D

 29 31  0  0  0  0            999 V2000
    1.2127  -15.3821    0.0000 S   0  0
    1.2073  -16.2071    0.0000 O   0  0
    1.9250  -15.8013    0.0000 O   0  0
    2.4528  -14.6751    0.0000 C   0  0
    2.0355  -15.3873    0.0000 C   0  0
    2.4377  -16.1029    0.0000 C   0  0
    3.2631  -16.1126    0.0000 O   0  0
    3.6846  -15.4003    0.0000 C   0  0
    3.2766  -14.6785    0.0000 C   0  0
   -0.8458  -14.6561    0.0000 C   0  0
   -1.2604  -15.3692    0.0000 C   0  0
   -0.8559  -16.0829    0.0000 C   0  0
   -0.0311  -16.0898    0.0000 C   0  0
    0.3876  -15.3766    0.0000 N   0  0
   -0.0226  -14.6567    0.0000 C   0  0
    1.6278  -14.6697    0.0000 C   0  0
    2.8721  -13.9628    0.0000 N   0  0
    3.6971  -13.9682    0.0000 O   0  0
    2.4621  -13.2492    0.0000 C   0  0
    2.8814  -12.5368    0.0000 O   0  0
   -2.0854  -15.3646    0.0000 C   0  0
   -2.4961  -14.6473    0.0000 C   0  0
   -3.3211  -14.6427    0.0000 C   0  0
   -3.7279  -13.9280    0.0000 C   0  0
   -4.5441  -13.9231    0.0000 C   0  0
   -4.9706  -14.6364    0.0000 C   0  0
   -4.5564  -15.3561    0.0000 N   0  0
   -3.7336  -15.3575    0.0000 C   0  0
   -3.3131  -13.2196    0.0000 C   0  0
 14 15  1  0
 14  1  1  0
  6  7  1  0
  1 16  1  0
 16  4  1  0
  7  8  1  0
  4 17  1  0
  8  9  1  0
 17 18  1  0
 10 11  1  0
 17 19  1  0
  1  3  2  0
 19 20  2  0
  4  5  1  0
 11 21  1  0
 21 22  1  0
  2  1  2  0
 22 23  1  0
  4  9  1  0
 23 24  2  0
  5  6  1  0
 24 25  1  0
 10 15  1  0
 25 26  2  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 24 29  1  0
M  END

><pIC50 value against TTDC00104>
5.45593195564972

><pIC50 value against TTDC00150>
5.22914798835786

$$$$

          11280715092D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -1.5083   -3.7000    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.2208   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2208   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -9.0292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7208   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -8.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -1.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -8.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7417   -9.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2292   -9.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6292   -4.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3625   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6583   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  3  1  0     0  0
 11 21  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16 20  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 15  1  0     0  0
 21 26  2  0     0  0
 22 16  1  0     0  0
 23  4  2  0     0  0
 24  2  2  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 13  1  0     0  0
 30 31  2  0     0  0
 31 24  1  0     0  0
 14 20  1  0     0  0
 23 30  1  0     0  0
 21 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.26760624017703

$$$$

  CDK    9/16/09,9:57

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.2708    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -1.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5137    3.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1613    0.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -2.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -3.3067    0.0000 C   0  0  0  0  0  0  0  0  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 
 22 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 22 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 
  3 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.01772876696043

><pIC50 value against TTDC00150>
5.93181413825384

$$$$

          11280715182D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00150>
8.49485002168009

$$$$

          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
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    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    7.5167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 34  1  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9

$$$$

  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
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    0.1334    1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    2.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    3.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -3.8550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.65757731917779

><pIC50 value against TTDC00150>
9.55284196865778

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  CDK    9/16/09,9:54

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.6958   -9.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -9.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9827   -9.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -8.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642   -8.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -8.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -7.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452   -6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8237   -6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   -7.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9543   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9478   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173   -4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00150>
8.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 29  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  7  1  0     0  0
 20 28  2  0     0  0
 21 20  1  0     0  0
 22 11  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  2  0     0  0
  9 26  1  1     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 35  2  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32 14  1  0     0  0
 33  3  1  0     0  0
 34 11  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 32  1  0     0  0
 38 18  1  0     0  0
 39 26  1  0     0  0
 40 26  1  0     0  0
 41 37  2  0     0  0
 42 37  1  0     0  0
 43 38  1  0     0  0
 44 42  2  0     0  0
 45 41  1  0     0  0
 46 44  1  0     0  0
 20 27  1  0     0  0
 36 29  1  0     0  0
  7  4  2  0     0  0
 18 25  1  0     0  0
 46 45  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.36251027048749

><pIC50 value against TTDC00150>
7.17392519729917

$$$$

  SciTegic04301217312D

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

><pIC50 value against TTDC00104>
6.69250396208679

><pIC50 value against TTDC00150>
7.31875876262441

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
    6.2375   -3.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -2.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -4.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6792   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5792   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6250   -3.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4042   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7917   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6625   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1667   -3.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6042   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00150>
7.10790539730952

$$$$

  SciTegic06011109532D

 35 37  0  0  0  0            999 V2000
   -0.3595   -1.3954    0.0000 C   0  0
    0.0490   -2.1156    0.0000 C   0  0
    0.8705   -2.1189    0.0000 C   0  0
    1.2881   -1.4070    0.0000 N   0  0
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    0.0504   -0.6849    0.0000 C   0  0
    2.1130   -1.4115    0.0000 S   0  0
    2.5217   -2.1283    0.0000 C   0  0
    1.8952   -0.6110    0.0000 O   0  0
    2.8214   -0.9924    0.0000 O   0  0
    3.3466   -2.1328    0.0000 C   0  0  1  0  0  0
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    3.7631   -1.4207    0.0000 C   0  0
    4.5881   -1.4252    0.0000 C   0  0  1  0  0  0
    5.0046   -0.7130    0.0000 C   0  0
    4.9966   -2.1419    0.0000 C   0  0
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    5.8375    0.7088    0.0000 C   0  0
    5.0082    0.7108    0.0000 C   0  0
    4.5956   -0.0012    0.0000 N   0  0
    6.2529    1.4216    0.0000 F   0  0
    4.0551   -2.5451    0.0000 C   0  0
    3.3502   -3.5650    0.0000 C   0  0
    2.1100   -2.8552    0.0000 O   0  0
    4.1752   -3.5619    0.0000 O   0  0
   -1.1846   -1.3924    0.0000 C   0  0
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   -2.9003    0.0009    0.0000 C   0  0
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   -2.6405    0.7840    0.0000 C   0  0
   -2.6538   -2.1197    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
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 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
  4  7  1  0
 14 15  1  0
 14 16  1  1
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
  7  8  1  0
 30 34  1  0
 15 17  2  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00150>
5.33724216831843

$$$$

  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
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    1.6765   -8.7487    0.0000 C   0  0
    2.3874   -9.1575    0.0000 C   0  0
    3.1035   -8.7499    0.0000 N   0  0
    3.1042   -7.9246    0.0000 C   0  0
    2.3888   -7.5071    0.0000 C   0  0
    3.8090   -9.1574    0.0000 C   0  0
    3.8058   -9.9827    0.0000 C   0  0
    4.5184  -10.3984    0.0000 C   0  0
    5.2347   -9.9857    0.0000 C   0  0
    5.2338   -9.1572    0.0000 C   0  0
    4.5207   -8.7495    0.0000 C   0  0
   -1.1797   -6.2666    0.0000 S   0  0
   -2.6042   -6.2669    0.0000 C   0  0
   -3.3185   -6.6813    0.0000 N   0  0
   -2.6044   -5.4428    0.0000 O   0  0
   -4.0329   -6.2673    0.0000 O   0  0
   -1.7644   -5.6825    0.0000 O   0  0
   -0.5964   -5.6825    0.0000 O   0  0
    5.9486  -10.4005    0.0000 O   0  0
    5.9479  -11.2247    0.0000 C   0  0
   -1.9147   -9.1445    0.0000 C   0  0
   -2.3297   -9.8559    0.0000 C   0  0
   -1.5055   -9.8617    0.0000 C   0  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 35 34  1  0
 36 35  1  0
 34 36  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 34  1  0
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00150>
9.3767507096021

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    1.3375   -1.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2125   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3375   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -7.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3875   -6.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0375   -6.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.9167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -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  1  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  2  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
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 20 23  1  0     0  0
 21 28  1  0     0  0
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 24 20  1  0     0  0
 25  2  2  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 14  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 19 23  1  0     0  0
 10 31  1  0     0  0
 22  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00150>
7.91364016932525

$$$$

          11290715552D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    1.1346   -7.0607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8456   -6.6422    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8386   -5.8172    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5496   -5.3988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1207   -5.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5635   -7.0487    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1458   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0624   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0675   -7.7080    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.6542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3000   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0076   -7.3706    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8274   -5.9387    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2983   -5.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0141   -4.9971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7307   -5.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7269   -6.2427    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0105   -6.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4463   -5.0009    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4461   -4.1717    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1608   -3.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8752   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8703   -5.0048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1550   -5.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5913   -3.7659    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5946   -2.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8818   -2.5256    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00150>
8.95860731484177

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.52724355068279

><pIC50 value against TTDC00150>
6.06098022355133

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
8.35654732351381

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.74232142513082

><pIC50 value against TTDC00150>
6.39040559077478

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00150>
6.43179827593301

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 25  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 27  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 32  1  0     0  0
 26 31  2  0     0  0
 27 29  2  0     0  0
 28 18  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 22  1  0     0  0
 34 15  2  0     0  0
 35 15  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 27 30  1  0     0  0
 12 26  1  0     0  0
 37 38  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    6.1583  -23.6375    0.0000 C   0  0
    5.4417  -24.0458    0.0000 C   0  0
    5.4370  -24.8661    0.0000 C   0  0
    6.1473  -25.2842    0.0000 N   0  0
    6.8639  -24.8759    0.0000 C   0  0
    6.8703  -24.0494    0.0000 C   0  0
    7.5902  -23.6375    0.0000 C   0  0
    7.5891  -24.4648    0.0000 C   0  0
    8.3039  -24.8777    0.0000 C   0  0
    9.0203  -24.4644    0.0000 C   0  0
    9.0175  -23.6338    0.0000 C   0  0
    8.3021  -23.2247    0.0000 C   0  0
    9.7331  -24.8795    0.0000 N   0  0
    9.7324  -25.7055    0.0000 C   0  0
   10.4435  -26.1167    0.0000 C   0  0
   11.1597  -25.7066    0.0000 N   0  0
   11.1604  -24.8807    0.0000 C   0  0
   10.4448  -24.4648    0.0000 C   0  0
   11.8694  -26.1166    0.0000 C   0  0
   11.8662  -26.9427    0.0000 C   0  0
   12.5790  -27.3567    0.0000 C   0  0
   13.2953  -26.9458    0.0000 C   0  0
   13.2945  -26.1165    0.0000 C   0  0
   12.5812  -25.7062    0.0000 C   0  0
    6.8757  -23.2251    0.0000 S   0  0
    5.4467  -23.2255    0.0000 C   0  0
    4.7324  -23.6381    0.0000 N   0  0
    5.4465  -22.4005    0.0000 O   0  0
    4.0178  -23.2258    0.0000 O   0  0
    6.2875  -22.6375    0.0000 O   0  0
    7.4583  -22.6375    0.0000 O   0  0
    6.1444  -26.1060    0.0000 C   0  0
    5.7269  -26.8175    0.0000 C   0  0
    6.5519  -26.8234    0.0000 C   0  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
 33 32  1  0
 34 33  1  0
 32 34  1  0
  8  9  1  0
 13 18  1  0
 14 15  1  0
  4 32  1  0
M  END

><pIC50 value against TTDC00104>
8.26760624017703

><pIC50 value against TTDC00150>
8.48148606012211

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
   -4.4875   -8.8708    0.0000 C   0  0
   -4.4875   -9.6958    0.0000 C   0  0
   -3.7755  -10.1042    0.0000 O   0  0
   -3.0635   -9.6958    0.0000 C   0  0
   -3.0635   -8.8708    0.0000 C   0  0
   -3.7755   -8.4542    0.0000 C   0  0
   -4.5031   -8.0465    0.0000 C   0  0
   -4.5146   -7.2216    0.0000 O   0  0
   -5.2118   -8.4689    0.0000 N   0  0
   -5.9319   -8.0663    0.0000 O   0  0
   -3.0667   -8.0375    0.0000 S   0  0
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   -2.3463   -9.2678    0.0000 C   0  0
   -1.6295   -9.6746    0.0000 C   0  0
   -0.9173   -9.2564    0.0000 C   0  0
   -0.9264   -8.4272    0.0000 C   0  0
   -1.6438   -8.0241    0.0000 C   0  0
   -0.1991   -9.6624    0.0000 N   0  0
   -0.1945  -10.4885    0.0000 C   0  0
    0.5196  -10.8943    0.0000 C   0  0
    1.2327  -10.4788    0.0000 C   0  0
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    1.9494  -10.8875    0.0000 C   0  0
    1.9538  -11.7125    0.0000 O   0  0
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   -3.4833   -7.3208    0.0000 O   0  0
   -2.6583   -7.3208    0.0000 O   0  0
    3.3761  -10.8850    0.0000 C   0  0
    3.3695   -9.2360    0.0000 C   0  0
    2.6532   -9.6505    0.0000 C   0  0
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    4.8006   -9.2345    0.0000 C   0  0
    5.5132   -9.6502    0.0000 C   0  0
    6.2273   -9.2386    0.0000 C   0  0
    6.2280   -8.4127    0.0000 C   0  0
    5.5086   -8.0001    0.0000 C   0  0
    4.7975   -8.4141    0.0000 C   0  0
    5.5110  -10.4751    0.0000 O   0  0
    4.7955  -10.8858    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
  7  9  1  0
 35 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
5.34678748622466

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

          11280715322D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

  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 TTDC00104>
6.56863623584101

><pIC50 value against TTDC00150>
8.48148606012211

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
   -4.5972  -14.1445    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5972  -14.9741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8827  -15.3867    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1637  -14.9741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1637  -14.1445    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8827  -13.7275    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.6018  -13.3150    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3151  -13.7295    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6041  -12.4899    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0308  -13.3189    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1763  -13.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4578  -13.7158    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7509  -14.1262    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0480  -12.9998    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8610  -14.4357    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7555  -14.9447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0494  -15.3550    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3396  -14.9479    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3402  -14.1261    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0470  -13.7196    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3746  -15.3610    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0895  -14.9493    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8035  -15.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5117  -15.7717    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2222  -16.1842    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8839  -16.2117    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.0589  -16.2160    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7089  -16.2119    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8850  -17.0367    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.5527  -17.5260    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2988  -18.3111    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4737  -18.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2178  -17.5276    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4454  -17.2379    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8081  -17.7619    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0357  -17.4722    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  7  8  1  0     0  0
 33 34  1  6     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  1  6  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDC00150>
6.72124639904717

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDC00104>
10.3187587626244

><pIC50 value against TTDC00150>
10.4202164033832

$$$$

  SciTegic02131210002D

 28 29  0  0  0  0            999 V2000
   12.1341   -8.7173    0.0000 O   0  0
   11.7258   -8.0048    0.0000 S   0  0
   11.3129   -8.7146    0.0000 O   0  0
   10.3007   -8.0089    0.0000 C   0  0  1  0  0  0
   11.0153   -7.5963    0.0000 N   0  0
   11.0144   -6.7713    0.0000 C   0  0
    9.5862   -7.5963    0.0000 C   0  0
   10.3007   -8.8339    0.0000 C   0  0
    9.5862   -6.7713    0.0000 O   0  0
    8.8717   -8.0089    0.0000 N   0  0
    8.1572   -7.5963    0.0000 O   0  0
   12.4443   -7.5956    0.0000 C   0  0
   13.1547   -8.0106    0.0000 C   0  0
   13.1488   -6.3604    0.0000 C   0  0
   12.4380   -6.7750    0.0000 C   0  0
   13.8686   -6.7724    0.0000 C   0  0
   13.8651   -7.5945    0.0000 C   0  0
   14.5742   -8.0068    0.0000 C   0  0
   15.2873   -7.5981    0.0000 C   0  0
   15.2868   -6.7728    0.0000 C   0  0
   14.5770   -6.3642    0.0000 C   0  0
   11.7285   -6.3580    0.0000 C   0  0
   11.7277   -5.5330    0.0000 C   0  0
   12.4418   -5.1198    0.0000 C   0  0
   11.0128   -5.1212    0.0000 C   0  0
    9.5862   -9.2464    0.0000 C   0  0
   11.0153   -9.2464    0.0000 C   0  0
   16.0009   -6.3596    0.0000 O   0  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
M  END

><pIC50 value against TTDC00104>
6.74957999769111

><pIC50 value against TTDC00150>
9

$$$$

  SciTegic10191216002D

 34 36  0  0  0  0            999 V2000
   14.5542  -11.1792    0.0000 C   0  0
   14.5542  -12.0042    0.0000 C   0  0
   15.2662  -12.4125    0.0000 C   0  0
   15.9782  -12.0042    0.0000 N   0  0
   15.9782  -11.1792    0.0000 C   0  0
   15.2662  -10.7625    0.0000 C   0  0
   14.5458  -10.3500    0.0000 C   0  0
   14.5429   -9.5250    0.0000 O   0  0
   13.8328  -10.7650    0.0000 N   0  0
   15.9750  -10.3458    0.0000 C   0  0
   16.8000  -10.3458    0.0000 S   0  0
   17.6250  -10.3458    0.0000 C   0  0
   16.8000   -9.5208    0.0000 O   0  0
   16.8000  -11.1708    0.0000 O   0  0
   18.0356  -11.0626    0.0000 C   0  0
   18.8599  -11.0630    0.0000 C   0  0
   19.2732  -10.3480    0.0000 C   0  0
   18.8563   -9.6311    0.0000 C   0  0
   18.0334   -9.6343    0.0000 C   0  0
   20.0982  -10.3469    0.0000 O   0  0
   20.5116  -11.0608    0.0000 C   0  0
   20.1001  -11.7758    0.0000 C   0  0
   19.6833  -12.4875    0.0000 C   0  0
   19.2664  -13.1994    0.0000 C   0  0
   13.1169  -10.3551    0.0000 O   0  0
   16.6921  -12.4177    0.0000 C   0  0
   16.6909  -13.2427    0.0000 C   0  0
   17.4071  -12.0062    0.0000 O   0  0
   15.9748  -13.6525    0.0000 C   0  0
   15.9732  -14.4767    0.0000 C   0  0
   16.6876  -14.8911    0.0000 C   0  0
   17.4051  -14.4752    0.0000 C   0  0
   17.4031  -13.6523    0.0000 C   0  0
   18.1204  -14.8862    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 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  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
5.79048498545737

><pIC50 value against TTDC00150>
5.99567862621736

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27  9  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
6.32

$$$$

          11280715492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.58670023591875

><pIC50 value against TTDC00150>
8.22914798835786

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

  CDK    9/16/09,9:57

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.0995   -0.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -1.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -2.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.2128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  6  0  0  0 
  1  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  6  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 21  1  1  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
  8 13  2  0  0  0  0 
 11 27  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDC00150>
6.39794000867204

$$$$

  SciTegic11161115462D

 36 38  0  0  0  0            999 V2000
   -2.9429    1.9330    0.0000 C   0  0
   -3.6591    1.5216    0.0000 C   0  0
   -3.6608    0.7002    0.0000 C   0  0
   -2.9481    0.2840    0.0000 N   0  0
   -2.2319    0.6954    0.0000 C   0  0
   -2.2285    1.5231    0.0000 C   0  0
   -2.2285    2.3457    0.0000 S   0  0
   -1.8162    3.0603    0.0000 O   0  0
   -2.6412    3.0601    0.0000 O   0  0
   -1.5139    1.9334    0.0000 C   0  0
   -1.5151    1.1060    0.0000 C   0  0
   -0.8003    0.6931    0.0000 C   0  0
   -0.0838    1.1065    0.0000 C   0  0
   -0.0867    1.9370    0.0000 C   0  0
   -0.8021    2.3461    0.0000 C   0  0
    0.6313    0.6951    0.0000 O   0  0
   -3.6574    2.3454    0.0000 C   0  0
   -3.6576    3.1704    0.0000 O   0  0
   -4.3718    1.9327    0.0000 N   0  0
   -5.0864    2.3450    0.0000 O   0  0
    1.3451    1.1087    0.0000 C   0  0
    2.0569    0.6969    0.0000 C   0  0
    2.0492    2.3469    0.0000 C   0  0
    1.3388    1.9316    0.0000 C   0  0
    2.7664    1.9376    0.0000 C   0  0
    2.7731    1.1138    0.0000 C   0  0
    3.4782    2.3548    0.0000 O   0  0
   -2.9510   -0.5410    0.0000 C   0  0
    4.1953    1.9470    0.0000 C   0  0
    4.9071    2.3642    0.0000 F   0  0
    4.2007    1.1220    0.0000 F   0  0
    4.9042    1.5375    0.0000 F   0  0
   -3.6670   -0.9510    0.0000 C   0  0
   -4.3800   -0.5359    0.0000 O   0  0
   -5.0959   -0.9459    0.0000 C   0  0
   -5.8089   -0.5309    0.0000 C   0  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  1  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    2.1749   -3.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1749   -3.9598    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8921   -4.3714    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6123   -3.9598    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6123   -3.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8921   -2.7097    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1718   -2.2981    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4564   -2.7130    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1680   -1.4702    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7374   -2.3046    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5958   -2.2950    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3197   -2.6994    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0244   -3.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7270   -1.9843    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9143   -3.4210    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0210   -3.9291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7291   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4385   -3.9343    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4373   -3.1119    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7283   -2.7056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1551   -4.3470    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8684   -3.9368    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5849   -4.3495    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2918   -4.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0066   -5.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8902   -5.1992    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7179   -5.2018    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0623   -5.1997    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8883   -6.0271    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2217   -6.5161    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4743   -7.3005    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2977   -7.3023    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.5144    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3313   -6.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9703   -6.7531    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  7  8  1  0     0  0
 33 34  1  1     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  1  6  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.76447155309245

><pIC50 value against TTDC00150>
6.45099673797421

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
   -3.9792    1.5542    0.0000 C   0  0
   -3.9792    0.7292    0.0000 C   0  0
   -3.2671    0.3208    0.0000 O   0  0
   -2.5551    0.7292    0.0000 C   0  0
   -2.5551    1.5542    0.0000 C   0  0
   -3.2671    1.9708    0.0000 C   0  0
   -3.9948    2.3785    0.0000 C   0  0
   -4.0062    3.2034    0.0000 O   0  0
   -4.7035    1.9561    0.0000 N   0  0
   -5.4236    2.3587    0.0000 O   0  0
   -2.5583    2.3875    0.0000 S   0  0
   -1.8407    1.9806    0.0000 C   0  0
   -1.8380    1.1572    0.0000 C   0  0
   -1.1212    0.7504    0.0000 C   0  0
   -0.4090    1.1686    0.0000 C   0  0
   -0.4181    1.9978    0.0000 C   0  0
   -1.1355    2.4009    0.0000 C   0  0
    0.3093    0.7626    0.0000 N   0  0
    0.3138   -0.0635    0.0000 C   0  0
    1.0279   -0.4693    0.0000 C   0  0
    1.7411   -0.0538    0.0000 C   0  0
    1.7355    0.7721    0.0000 C   0  0
    1.0168    1.1825    0.0000 C   0  0
    2.4577   -0.4625    0.0000 C   0  0
    2.4622   -1.2875    0.0000 O   0  0
    3.1700   -0.0461    0.0000 N   0  0
   -2.9750    3.1042    0.0000 O   0  0
   -2.1500    3.1042    0.0000 O   0  0
    3.8844   -0.4600    0.0000 C   0  0
    3.8778    1.1890    0.0000 C   0  0
    3.1615    0.7745    0.0000 C   0  0
    4.5944    0.7782    0.0000 N   0  0
    4.5914   -0.0457    0.0000 C   0  0
    5.3090    1.1905    0.0000 C   0  0
    6.0233    0.7778    0.0000 C   0  0
    6.7379    1.1900    0.0000 C   0  0
    7.4502    0.7748    0.0000 C   0  0
    8.1643    1.1864    0.0000 C   0  0
    8.1650    2.0123    0.0000 C   0  0
    7.4456    2.4249    0.0000 C   0  0
    6.7345    2.0109    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
  7  9  1  0
 39 40  1  0
  2  3  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDC00150>
7.60032627851896

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

          11280714452D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -0.7792    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 23  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 16  1  0     0  0
 11 10  1  0     0  0
 12 20  1  0     0  0
 13  4  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 19  2  0     0  0
 21 14  1  0     0  0
 22 12  1  0     0  0
 23  3  1  0     0  0
 24  7  1  0     0  0
 25  4  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
 21 10  2  0     0  0
 18 12  2  0     0  0
 33 34  2  0     0  0
 31 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00150>
7.23

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.2542   -2.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5500   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -4.7417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.6917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -6.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2750    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.7167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12 19  2  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  5  1  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 20 28  1  6     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
  2 31  1  1     0  0
 12 18  1  0     0  0
 20  6  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00150>
6.88272870434424

$$$$

  Mrv0541 04051115152D          

 17 17  0  0  0  0            999 V2000
   -0.2834   -2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -2.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00150>
6.92081875395237

$$$$

  SciTegic02131210002D

 33 34  0  0  0  0            999 V2000
   12.0000   -8.7292    0.0000 O   0  0
   11.5917   -8.0167    0.0000 S   0  0
   11.1788   -8.7265    0.0000 O   0  0
   10.1667   -8.0208    0.0000 C   0  0  1  0  0  0
   10.8811   -7.6083    0.0000 N   0  0
   10.8803   -6.7833    0.0000 C   0  0
    9.4522   -7.6083    0.0000 C   0  0
   10.1667   -8.8458    0.0000 C   0  0
    9.4522   -6.7833    0.0000 O   0  0
    8.7377   -8.0208    0.0000 N   0  0
    8.0233   -7.6083    0.0000 O   0  0
   12.3101   -7.6076    0.0000 C   0  0
   13.0204   -8.0225    0.0000 C   0  0
   13.0146   -6.3725    0.0000 C   0  0
   12.3037   -6.7870    0.0000 C   0  0
   13.7343   -6.7844    0.0000 C   0  0
   13.7308   -7.6065    0.0000 C   0  0
   14.4399   -8.0187    0.0000 C   0  0
   15.1529   -7.6101    0.0000 C   0  0
   15.1524   -6.7848    0.0000 C   0  0
   14.4427   -6.3763    0.0000 C   0  0
   11.5944   -6.3701    0.0000 C   0  0
   11.5935   -5.5451    0.0000 C   0  0
   12.3076   -5.1319    0.0000 C   0  0
   10.8787   -5.1333    0.0000 C   0  0
    9.4522   -9.2583    0.0000 C   0  0
   10.8811   -9.2583    0.0000 C   0  0
   15.8664   -6.3717    0.0000 O   0  0
   16.5813   -6.7835    0.0000 C   0  0
   17.2954   -6.3703    0.0000 C   0  0
   18.0102   -6.7822    0.0000 C   0  0
   18.7243   -6.3690    0.0000 C   0  0
   18.0110   -7.6072    0.0000 C   0  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
 14 15  2  0
 30 31  1  0
 15 12  1  0
 31 32  1  0
  4  5  1  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
6.03105031901866

><pIC50 value against TTDC00150>
6.75448733218585

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   -4.1000   -9.7625    0.0000 C   0  0
   -4.1000  -10.5875    0.0000 C   0  0
   -3.3880  -10.9958    0.0000 O   0  0
   -2.6760  -10.5875    0.0000 C   0  0
   -2.6760   -9.7625    0.0000 C   0  0
   -3.3880   -9.3458    0.0000 C   0  0
   -4.1156   -8.9382    0.0000 C   0  0
   -4.1271   -8.1132    0.0000 O   0  0
   -4.8243   -9.3605    0.0000 N   0  0
   -5.5444   -8.9580    0.0000 O   0  0
   -2.6792   -8.9292    0.0000 S   0  0
   -1.9615   -9.3361    0.0000 C   0  0
   -1.9588  -10.1594    0.0000 C   0  0
   -1.2420  -10.5662    0.0000 C   0  0
   -0.5298  -10.1481    0.0000 C   0  0
   -0.5389   -9.3189    0.0000 C   0  0
   -1.2563   -8.9158    0.0000 C   0  0
    0.1884  -10.5540    0.0000 N   0  0
    0.1930  -11.3801    0.0000 C   0  0
    0.9071  -11.7860    0.0000 C   0  0
    1.6202  -11.3705    0.0000 C   0  0
    1.6146  -10.5445    0.0000 C   0  0
    0.8959  -10.1341    0.0000 C   0  0
    2.3369  -11.7791    0.0000 C   0  0
    2.3413  -12.6041    0.0000 O   0  0
    3.0492  -11.3628    0.0000 N   0  0
   -3.0958   -8.2125    0.0000 O   0  0
   -2.2708   -8.2125    0.0000 O   0  0
    3.7636  -11.7766    0.0000 C   0  0
    3.7570  -10.1276    0.0000 C   0  0
    3.0407  -10.5421    0.0000 C   0  0
    4.4735  -10.5385    0.0000 N   0  0
    4.4706  -11.3624    0.0000 C   0  0
    3.7554   -9.3026    0.0000 C   0  0
    5.1856  -11.7739    0.0000 C   0  0
 17 12  1  0
  1  6  1  0
 15 18  1  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 30 34  1  0
 16 17  2  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
5.13667713987954

><pIC50 value against TTDC00150>
8.35654732351381

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00150>
7.60205999132796

$$$$

  SciTegic02131210002D

 29 30  0  0  0  0            999 V2000
   12.8083  -15.4458    0.0000 O   0  0
   12.4000  -14.7333    0.0000 S   0  0
   11.9871  -15.4432    0.0000 O   0  0
   10.9750  -14.7375    0.0000 C   0  0  1  0  0  0
   11.6895  -14.3250    0.0000 N   0  0
   11.6886  -13.5000    0.0000 C   0  0
   10.2605  -14.3250    0.0000 C   0  0
   10.9750  -15.5625    0.0000 C   0  0
   10.2605  -13.5000    0.0000 O   0  0
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   13.1184  -14.3243    0.0000 C   0  0
   13.8288  -14.7392    0.0000 C   0  0
   13.8229  -13.0891    0.0000 C   0  0
   13.1121  -13.5037    0.0000 C   0  0
   14.5426  -13.5011    0.0000 C   0  0
   14.5391  -14.3232    0.0000 C   0  0
   15.2482  -14.7354    0.0000 C   0  0
   15.9612  -14.3267    0.0000 C   0  0
   15.9607  -13.5015    0.0000 C   0  0
   15.2510  -13.0930    0.0000 C   0  0
   12.4027  -13.0868    0.0000 C   0  0
   12.4019  -12.2618    0.0000 C   0  0
   13.1159  -11.8486    0.0000 C   0  0
   11.6870  -11.8500    0.0000 C   0  0
   10.2605  -15.9750    0.0000 C   0  0
   11.6895  -15.9750    0.0000 C   0  0
   16.6748  -13.0883    0.0000 C   0  0
   17.3896  -13.5002    0.0000 C   0  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
7.34678748622466

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

  CDK    9/16/09,10:9

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

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00150>
7.22914798835786

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00150>
6.79048498545737

$$$$

  SciTegic01161211252D

 41 45  0  0  0  0            999 V2000
    7.6958   -3.7833    0.0000 C   0  0
    7.6958   -4.6083    0.0000 C   0  0
    8.4079   -5.0167    0.0000 O   0  0
    9.1199   -4.6083    0.0000 C   0  0
    9.1199   -3.7833    0.0000 C   0  0
    8.4079   -3.3667    0.0000 C   0  0
    7.6802   -2.9590    0.0000 C   0  0
    7.6688   -2.1341    0.0000 O   0  0
    6.9715   -3.3814    0.0000 N   0  0
    6.2514   -2.9788    0.0000 O   0  0
    9.1167   -2.9500    0.0000 S   0  0
    9.8343   -3.3569    0.0000 C   0  0
    9.8370   -4.1803    0.0000 C   0  0
   10.5538   -4.5871    0.0000 C   0  0
   11.2660   -4.1689    0.0000 C   0  0
   11.2569   -3.3397    0.0000 C   0  0
   10.5395   -2.9366    0.0000 C   0  0
   11.9843   -4.5749    0.0000 N   0  0
   11.9888   -5.4010    0.0000 C   0  0
   12.7029   -5.8068    0.0000 C   0  0
   13.4161   -5.3913    0.0000 C   0  0
   13.4105   -4.5654    0.0000 C   0  0
   12.6918   -4.1550    0.0000 C   0  0
   14.1327   -5.8000    0.0000 C   0  0
   14.1372   -6.6250    0.0000 O   0  0
   14.8450   -5.3836    0.0000 N   0  0
    8.7000   -2.2333    0.0000 O   0  0
    9.5250   -2.2333    0.0000 O   0  0
   15.5594   -5.7975    0.0000 C   0  0
   15.5528   -4.1485    0.0000 C   0  0
   14.8365   -4.5630    0.0000 C   0  0
   16.2694   -4.5593    0.0000 C   0  0
   16.2664   -5.3832    0.0000 C   0  0
   16.9745   -5.7954    0.0000 C   0  0
   17.6901   -5.3883    0.0000 C   0  0
   17.6931   -4.5644    0.0000 C   0  0
   16.9804   -4.1476    0.0000 C   0  0
   18.4094   -4.1552    0.0000 O   0  0
   19.1220   -4.5710    0.0000 C   0  0
   18.4025   -5.8044    0.0000 O   0  0
   18.3984   -6.6294    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  1  6  1  0
 32 37  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 15 18  1  0
 36 38  1  0
 18 19  1  0
 38 39  1  0
  7  9  1  0
 35 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00150>
8.20760831050175

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.98296666070122

><pIC50 value against TTDC00150>
6.32057210338788

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.38721614328026

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00150>
7.19382002601611

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00150>
6.69897000433602

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

  SciTegic01161211243D

 40 43  0  0  0  0            999 V2000
   12.9100  -18.2995    0.0000 C   0  0
   12.0826  -18.2965    0.0000 C   0  0
   11.6681  -19.0104    0.0000 C   0  0
   12.0799  -19.7277    0.0000 C   0  0
   12.9104  -19.7267    0.0000 C   0  0
   13.3211  -19.0123    0.0000 C   0  0
   14.1461  -19.0117    0.0000 C   0  0
   14.5553  -19.7254    0.0000 C   0  0
   15.3796  -19.7252    0.0000 C   0  0
   15.7924  -19.0099    0.0000 C   0  0
   15.3749  -18.2933    0.0000 C   0  0
   14.5521  -18.2971    0.0000 N   0  0
   16.6174  -19.0082    0.0000 N   0  0
   17.0330  -19.7209    0.0000 C   0  0
   17.8580  -19.7173    0.0000 C   0  0
   16.6235  -20.4371    0.0000 O   0  0
   18.3464  -20.3786    0.0000 O   0  0
   18.3407  -19.0436    0.0000 C   0  0
   19.1264  -19.2952    0.0000 C   0  0
   19.1266  -20.1190    0.0000 C   0  0
   19.8389  -20.5289    0.0000 C   0  0
   20.5516  -20.1163    0.0000 C   0  0
   20.5474  -19.2893    0.0000 C   0  0
   19.8345  -18.8831    0.0000 C   0  0
   10.8431  -19.0083    0.0000 S   0  0
   10.8375  -18.1792    0.0000 O   0  0
   10.8552  -19.8329    0.0000 N   0  0
   10.1874  -20.3176    0.0000 C   0  0  2  0  0  0
   10.1868  -21.1426    0.0000 C   0  0
    9.4719  -21.5545    0.0000 C   0  0
   10.9009  -21.5557    0.0000 C   0  0
    9.4733  -19.9045    0.0000 C   0  0
    9.4740  -19.0795    0.0000 O   0  0
    8.7585  -20.3164    0.0000 O   0  0
   10.0167  -19.0042    0.0000 O   0  0
   19.8307  -18.0581    0.0000 N   0  0
   20.5433  -17.6424    0.0000 S   0  0
   21.2597  -18.0516    0.0000 C   0  0
   19.9542  -17.0542    0.0000 O   0  0
   20.9500  -16.9250    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  2  0
  3 25  1  0
 12  7  1  0
 25 26  2  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  1
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  2  0
 14 16  2  0
 32 34  1  0
 19 18  1  0
 25 35  2  0
  7  8  2  0
 24 36  1  0
 17 20  1  0
 36 37  1  0
 37 38  1  0
 15 17  1  0
 37 39  2  0
 18 15  2  0
 37 40  2  0
M  END

><pIC50 value against TTDC00104>
5.1249387366083

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.58502665202918

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
7.20760831050175

$$$$

          11280715182D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

  SciTegic02131210002D

 22 23  0  0  0  0            999 V2000
   12.3186   -8.0203    0.0000 O   0  0
   11.9093   -7.3060    0.0000 S   0  0
   11.4954   -8.0177    0.0000 O   0  0
   10.4807   -7.3102    0.0000 C   0  0  1  0  0  0
   11.1969   -6.8966    0.0000 N   0  0
    9.7644   -6.8966    0.0000 C   0  0
   10.4807   -8.1373    0.0000 C   0  0
    9.7644   -6.0695    0.0000 O   0  0
    9.0481   -7.3102    0.0000 N   0  0
    8.3319   -6.8966    0.0000 O   0  0
    9.7644   -8.5508    0.0000 C   0  0
   11.1969   -8.5508    0.0000 C   0  0
   12.6295   -6.8959    0.0000 C   0  0
   13.3416   -7.3118    0.0000 C   0  0
   13.3358   -5.6576    0.0000 C   0  0
   12.6231   -6.0731    0.0000 C   0  0
   14.0573   -6.0706    0.0000 C   0  0
   14.0538   -6.8947    0.0000 C   0  0
   14.7647   -7.3081    0.0000 C   0  0
   15.4795   -6.8983    0.0000 C   0  0
   15.4790   -6.0710    0.0000 C   0  0
   14.7675   -5.6615    0.0000 C   0  0
  7 12  1  0
  4  7  1  6
  2 13  1  0
  2  1  2  0
 13 14  2  0
 14 18  1  0
  6  8  2  0
 17 15  1  0
  4  5  1  0
 15 16  2  0
 16 13  1  0
  6  9  1  0
  3  2  2  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
  4  6  1  0
 19 20  1  0
  7 11  1  0
 20 21  2  0
  5  2  1  0
 21 22  1  0
 22 17  2  0
M  END

><pIC50 value against TTDC00104>
7.01772876696043

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.21324857785444

><pIC50 value against TTDC00150>
5.48678239993206

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  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
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   -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
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 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 TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.72124639904717

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.8917   -0.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.1750    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  5  2  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12 17  1  0     0  0
 13  2  2  0     0  0
 14 11  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  9  1  0     0  0
 20  3  2  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 18 12  2  0     0  0
 13 23  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.45593195564972

><pIC50 value against TTDC00150>
5.04575749056067

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.04095860767891

><pIC50 value against TTDC00150>
9.21467016498923

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    5.2917   -2.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5042   -3.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9167   -4.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4500   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -5.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -4.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7667   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 19  1  0     0  0
 19 23  2  0     0  0
 20 18  1  0     0  0
 21 28  2  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 15  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.18708664335714

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

  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
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    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
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    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 TTDC00104>
7.65757731917779

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00150>
9

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.50863830616573

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00150>
7.43179827593301

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.0542   -5.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4875   -5.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  7  3  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 20 13  2  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23 12  1  0     0  0
 24 16  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 24 22  1  0     0  0
 20 18  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5667   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5375   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 30  2  0     0  0
 27 31  1  0     0  0
 28 19  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 25  1  0     0  0
 33 24  2  0     0  0
 34 32  2  0     0  0
 35  7  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
 21 37  1  0     0  0
 26 14  1  0     0  0
 33 34  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   13.4885   -7.8217    0.0000 O   0  0
   13.0793   -7.1076    0.0000 S   0  0
   12.6654   -7.8190    0.0000 O   0  0
   11.6511   -7.1117    0.0000 C   0  0  1  0  0  0
   12.3672   -6.6983    0.0000 N   0  0
   12.3663   -5.8714    0.0000 C   0  0
   10.9350   -6.6983    0.0000 C   0  0
   11.6511   -7.9386    0.0000 C   0  0
   10.9350   -5.8714    0.0000 O   0  0
   10.2190   -7.1117    0.0000 N   0  0
    9.5029   -6.6983    0.0000 O   0  0
   10.9350   -8.3520    0.0000 C   0  0
   12.3672   -8.3520    0.0000 C   0  0
   13.7993   -6.6976    0.0000 C   0  0
   14.5113   -7.1134    0.0000 C   0  0
   14.5054   -5.4597    0.0000 C   0  0
   13.7930   -5.8751    0.0000 C   0  0
   15.2267   -5.8725    0.0000 C   0  0
   15.2232   -6.6965    0.0000 C   0  0
   15.9339   -7.1096    0.0000 C   0  0
   16.6485   -6.7001    0.0000 C   0  0
   16.6480   -5.8729    0.0000 C   0  0
   15.9367   -5.4635    0.0000 C   0  0
   13.0820   -5.4573    0.0000 C   0  0
   13.0812   -4.6305    0.0000 N   0  0
   13.7968   -4.2163    0.0000 C   0  0
   12.3647   -4.2177    0.0000 C   0  0
  2 14  1  0
  4  8  1  6
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
6.21681130892474

><pIC50 value against TTDC00150>
7.49485002168009

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.4917   -4.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 14 18  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.60205999132796

$$$$

  Mrv0541 04051115152D          

 36 38  0  0  0  0            999 V2000
   -1.1901    6.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    5.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    6.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    4.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1901    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    3.6392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    3.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9533    1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4756    1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4756   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4756   -5.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  4  5  1  0  0  0  0
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 34 35  1  0  0  0  0
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 22 23  2  0  0  0  0
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 32 34  1  0  0  0  0
 34 36  1  0  0  0  0
 21 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 17 12  1  0  0  0  0
 12  9  1  0  0  0  0
 11  9  2  0  0  0  0
 10  9  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00150>
8.95860731484177

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00150>
8.08618614761628

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   13.9667    2.0750    0.0000 C   0  0
   13.2500    1.6667    0.0000 C   0  0
   13.2453    0.8464    0.0000 C   0  0
   13.9556    0.4283    0.0000 O   0  0
   14.6723    0.8366    0.0000 C   0  0
   14.6787    1.6631    0.0000 C   0  0
   15.3986    2.0750    0.0000 C   0  0
   15.3974    1.2477    0.0000 C   0  0
   16.1122    0.8348    0.0000 C   0  0
   16.8287    1.2481    0.0000 C   0  0
   16.8258    2.0787    0.0000 C   0  0
   16.1104    2.4878    0.0000 C   0  0
   17.5415    0.8330    0.0000 N   0  0
   17.5408    0.0070    0.0000 C   0  0
   18.2518   -0.4042    0.0000 C   0  0
   18.9680    0.0059    0.0000 N   0  0
   18.9687    0.8318    0.0000 C   0  0
   18.2532    1.2477    0.0000 C   0  0
   19.6778   -0.4041    0.0000 C   0  0
   19.6746   -1.2302    0.0000 C   0  0
   20.3873   -1.6442    0.0000 C   0  0
   21.1037   -1.2333    0.0000 C   0  0
   21.1028   -0.4040    0.0000 C   0  0
   20.3895    0.0063    0.0000 C   0  0
   14.6840    2.4874    0.0000 S   0  0
   13.2551    2.4870    0.0000 C   0  0
   12.5407    2.0744    0.0000 N   0  0
   13.2549    3.3120    0.0000 O   0  0
   11.8261    2.4867    0.0000 O   0  0
   14.0958    3.0750    0.0000 O   0  0
   15.2667    3.0750    0.0000 O   0  0
   20.3891    0.8313    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
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
7.05551732784983

><pIC50 value against TTDC00150>
8.11350927482752

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.1292   -0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4167    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -2.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8500    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11 13  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16  4  2  0     0  0
 17  2  2  0     0  0
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 20 15  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 14 11  1  0     0  0
 16 21  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00150>
6.2839966563652

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00150>
8.23657200643706

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.8667   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5292   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.9125   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.6750    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9292   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.7875   -8.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
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  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 24  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

  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
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    1.2541   -5.9375    0.0000 O   0  0
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    3.2645   -6.5116    0.0000 C   0  0
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    6.8486   -7.7182    0.0000 C   0  0
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   11.4763  -12.2567    0.0000 F   0  0
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 17 20  1  0
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 21 22  1  0
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 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
 19 12  1  0
  3 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    2.0792   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0875   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5667   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0667   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  5  1  0     0  0
 16 23  2  0     0  0
 17  8  2  0     0  0
 18 16  1  0     0  0
 19 10  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
  6 22  1  1     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 29  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 10  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31 15  1  0     0  0
 32  9  1  0     0  0
 33 32  2  0     0  0
 34 15  2  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 31  1  0     0  0
 16 24  1  0     0  0
 30 25  2  0     0  0
  5  9  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   -0.5833  -23.6351    0.0000 O   0  0
   -0.9918  -22.9225    0.0000 S   0  0
   -1.4046  -23.6325    0.0000 O   0  0
   -2.4169  -22.9267    0.0000 C   0  0  1  0  0  0
   -1.7023  -22.5142    0.0000 N   0  0
   -1.7031  -21.6891    0.0000 C   0  0
   -3.1313  -22.5142    0.0000 C   0  0
   -2.4169  -23.7518    0.0000 C   0  0
   -3.1313  -21.6891    0.0000 O   0  0
   -3.8459  -22.9267    0.0000 N   0  0
   -4.5604  -22.5142    0.0000 O   0  0
   -0.2733  -22.5135    0.0000 C   0  0
    0.4371  -22.9284    0.0000 N   0  0
    0.4312  -21.2782    0.0000 C   0  0
   -0.2796  -21.6928    0.0000 C   0  0
    1.1510  -21.6902    0.0000 C   0  0
    1.1475  -22.5124    0.0000 C   0  0
    1.8566  -22.9246    0.0000 C   0  0
    2.5697  -22.5159    0.0000 C   0  0
    2.5692  -21.6906    0.0000 C   0  0
    1.8595  -21.2821    0.0000 C   0  0
   -0.9891  -21.2759    0.0000 C   0  0
   -0.9899  -20.4508    0.0000 C   0  0
   -0.2757  -20.0376    0.0000 C   0  0
   -1.7048  -20.0390    0.0000 C   0  0
   -3.1313  -24.1643    0.0000 C   0  0
   -1.7023  -24.1643    0.0000 C   0  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDC00104>
5.68824613894425

><pIC50 value against TTDC00150>
7

$$$$

  SciTegic02131210002D

 23 24  0  0  0  0            999 V2000
   -0.5765  -13.9979    0.0000 O   0  0
   -0.9858  -13.2836    0.0000 S   0  0
   -1.3997  -13.9953    0.0000 O   0  0
   -2.4144  -13.2878    0.0000 C   0  0  1  0  0  0
   -1.6982  -12.8742    0.0000 N   0  0
   -3.1307  -12.8742    0.0000 C   0  0
   -2.4144  -14.1149    0.0000 C   0  0
   -3.1307  -12.0471    0.0000 O   0  0
   -3.8470  -13.2878    0.0000 N   0  0
   -4.5632  -12.8742    0.0000 O   0  0
   -3.1307  -14.5284    0.0000 C   0  0
   -1.6982  -14.5284    0.0000 C   0  0
   -0.2656  -12.8735    0.0000 C   0  0
    0.4465  -13.2894    0.0000 C   0  0
    0.4407  -11.6352    0.0000 C   0  0
   -0.2720  -12.0508    0.0000 C   0  0
    1.1622  -12.0482    0.0000 C   0  0
    1.1587  -12.8723    0.0000 C   0  0
    1.8696  -13.2857    0.0000 C   0  0
    2.5844  -12.8759    0.0000 C   0  0
    2.5839  -12.0487    0.0000 C   0  0
    1.8724  -11.6391    0.0000 C   0  0
   -1.6990  -12.0471    0.0000 C   0  0
  7 12  1  0
  4  7  1  6
  2 13  1  0
  2  1  2  0
 13 14  2  0
 14 18  1  0
  6  8  2  0
 17 15  1  0
  4  5  1  0
 15 16  2  0
 16 13  1  0
  6  9  1  0
  3  2  2  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
  4  6  1  0
 19 20  1  0
  7 11  1  0
 20 21  2  0
  5  2  1  0
 21 22  1  0
 22 17  2  0
  5 23  1  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00150>
8.53760200210104

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
7.85387196432176

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00150>
6.88605664769316

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.4542   -2.8000    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -4.2125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -5.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.4542   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4792   -5.5167    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.3792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 27  1  0     0  0
 16 13  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 14  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
 21 23  2  0     0  0
  6  7  1  0     0  0
 15 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

  SciTegic01161211252D

 36 39  0  0  0  0            999 V2000
   -3.9583  -22.1792    0.0000 C   0  0
   -3.9583  -23.0042    0.0000 C   0  0
   -3.2463  -23.4125    0.0000 O   0  0
   -2.5343  -23.0042    0.0000 C   0  0
   -2.5343  -22.1792    0.0000 C   0  0
   -3.2463  -21.7625    0.0000 C   0  0
   -3.9740  -21.3548    0.0000 C   0  0
   -3.9854  -20.5299    0.0000 O   0  0
   -4.6826  -21.7772    0.0000 N   0  0
   -5.4028  -21.3746    0.0000 O   0  0
   -2.5375  -21.3458    0.0000 S   0  0
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   -1.8172  -22.5761    0.0000 C   0  0
   -1.1003  -22.9829    0.0000 C   0  0
   -0.3881  -22.5648    0.0000 C   0  0
   -0.3973  -21.7355    0.0000 C   0  0
   -1.1147  -21.3325    0.0000 C   0  0
    0.3301  -22.9707    0.0000 N   0  0
    0.3347  -23.7968    0.0000 C   0  0
    1.0488  -24.2027    0.0000 C   0  0
    1.7619  -23.7872    0.0000 C   0  0
    1.7563  -22.9612    0.0000 C   0  0
    1.0376  -22.5508    0.0000 C   0  0
    2.4786  -24.1958    0.0000 C   0  0
    2.4830  -25.0208    0.0000 O   0  0
    3.1908  -23.7795    0.0000 N   0  0
   -2.9542  -20.6292    0.0000 O   0  0
   -2.1292  -20.6292    0.0000 O   0  0
    3.9053  -24.1933    0.0000 C   0  0
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    3.1823  -22.9588    0.0000 C   0  0
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    6.0441  -22.9556    0.0000 C   0  0
    5.3301  -21.7179    0.0000 C   0  0
  1  6  1  0
 15 18  1  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
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 24 26  1  0
 12 13  2  0
 11 27  2  0
 11 28  2  0
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
5.25963731050576

><pIC50 value against TTDC00150>
7.55284196865778

$$$$

  SciTegic01161211243D

 37 39  0  0  0  0            999 V2000
    4.1005  -11.7791    0.0000 C   0  0
    4.0993  -12.6068    0.0000 C   0  0
    4.8122  -13.0196    0.0000 C   0  0
    5.5316  -12.6062    0.0000 C   0  0
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    4.8102  -11.3663    0.0000 C   0  0
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    4.0806   -9.3061    0.0000 O   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
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  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
  3 23  1  0
 12 14  1  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 13 17  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
8.01772876696043

><pIC50 value against TTDC00150>
8.85387196432176

$$$$

  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
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   -6.5074   -6.6208    0.0000 C   0  0
   -6.5074   -5.7958    0.0000 N   0  0
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   -5.7871   -7.0344    0.0000 O   0  0
   -7.7911   -7.6322    0.0000 C   0  0
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   -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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  6  7  1  0
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 36 37  1  0
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 37 38  1  0
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 38 39  1  0
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 39 40  1  0
 17 20  1  0
 40 41  1  0
  1  3  2  0
 41 42  1  0
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 42 43  1  0
 43 44  1  0
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 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
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 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
  4 14  1  0
 49 57  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

          11280715482D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
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   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
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 13  1  1  0     0  0
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 15 16  3  0     0  0
 16 12  1  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  8  2  0     0  0
 20  7  1  0     0  0
 21 28  2  0     0  0
 22 21  1  0     0  0
 23 11  2  0     0  0
 24 20  2  0     0  0
 25 13  1  0     0  0
 26 13  2  0     0  0
  9 27  1  1     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 36  1  0     0  0
 31 22  2  0     0  0
 32 22  1  0     0  0
 33  3  1  0     0  0
 34 10  1  0     0  0
 35 11  1  0     0  0
 36 32  2  0     0  0
 37 31  1  0     0  0
 38 27  1  0     0  0
 39 27  1  0     0  0
 40 34  1  0     0  0
 21 29  1  0     0  0
 30 37  2  0     0  0
  7  4  2  0     0  0
 12 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.28232949699774

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   -3.6518   -0.1034    0.0000 C   0  0
   -3.2433   -0.8235    0.0000 C   0  0
   -2.4218   -0.8269    0.0000 C   0  0
   -2.0042   -0.1150    0.0000 N   0  0
   -2.4143    0.6020    0.0000 C   0  0
   -3.2419    0.6071    0.0000 C   0  0
   -1.1792   -0.1195    0.0000 S   0  0
   -0.7706   -0.8363    0.0000 C   0  0
   -1.3971    0.6811    0.0000 O   0  0
   -0.4709    0.2996    0.0000 O   0  0
    0.0544   -0.8409    0.0000 C   0  0  1  0  0  0
   -0.3573   -1.5601    0.0000 N   0  0
    0.4708   -0.1286    0.0000 C   0  0
    1.2958   -0.1332    0.0000 C   0  0  1  0  0  0
    1.7123    0.5791    0.0000 C   0  0
    1.7043   -0.8499    0.0000 C   0  0
    2.5374    0.5718    0.0000 N   0  0
    2.9538    1.2831    0.0000 C   0  0
    2.5452    2.0009    0.0000 C   0  0
    1.7159    2.0027    0.0000 C   0  0
    1.3033    1.2908    0.0000 N   0  0
    2.9606    2.7136    0.0000 F   0  0
    0.7628   -1.2531    0.0000 C   0  0
    0.0579   -2.2730    0.0000 C   0  0
   -1.1823   -1.5632    0.0000 O   0  0
    0.8829   -2.2700    0.0000 O   0  0
   -4.4769   -0.1004    0.0000 C   0  0
   -4.8867    0.6156    0.0000 C   0  0
   -5.7140    0.6186    0.0000 C   0  0
   -6.1243    1.3373    0.0000 C   0  0
   -6.9500    1.3405    0.0000 C   0  0
   -7.3592    0.6271    0.0000 C   0  0
   -6.9486   -0.0913    0.0000 C   0  0
   -6.1292   -0.0911    0.0000 C   0  0
   -5.7084    2.0492    0.0000 Cl  0  0
   -8.1842    0.6289    0.0000 C   0  0
   -8.5947    1.3444    0.0000 F   0  0
   -8.5980   -0.0846    0.0000 F   0  0
   -9.0090    0.6304    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

          11280715022D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.8292   -0.7917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3917   -4.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12  4  1  0     0  0
 13 20  2  0     0  0
 14 13  1  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27  5  1  0     0  0
 28 30  2  0     0  0
 29 12  1  0     0  0
 30 26  1  0     0  0
 31 25  2  0     0  0
 32 28  1  0     0  0
 33  6  1  0     0  0
 34 29  2  0     0  0
 35 29  1  0     0  0
 36 32  1  0     0  0
 37 35  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 19 13  1  0     0  0
 24 11  1  0     0  0
 28 31  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.85387196432176

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDC00150>
6.49485002168009

$$$$

          11280714452D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.1542   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -5.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -0.1750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.5792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28  9  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
6.82

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.1000   -3.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22  7  2  0     0  0
 23 11  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 17 16  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.65757731917779

$$$$

          08180812482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.2518119729938

><pIC50 value against TTDC00150>
8.16749108729376

$$$$

  SciTegic04021211102D

 37 41  0  0  0  0            999 V2000
   23.1929   -2.4987    0.0000 N   0  0
   22.4881   -2.9146    0.0000 C   0  0
   22.5013   -3.7331    0.0000 C   0  0  2  0  0  0
   23.2091   -4.1284    0.0000 C   0  0
   24.3478   -3.8911    0.0000 C   0  0
   24.3291   -2.7253    0.0000 C   0  0
   23.9013   -3.7123    0.0000 C   0  0
   23.8924   -2.9061    0.0000 C   0  0
   21.7987   -4.1531    0.0000 C   0  0
   21.0818   -4.5604    0.0000 C   0  0
   22.4925   -4.5464    0.0000 O   0  0
   20.3647   -4.9682    0.0000 C   0  0
   19.6535   -4.5480    0.0000 C   0  0
   18.9368   -4.9551    0.0000 C   0  0
   18.9310   -5.7809    0.0000 C   0  0
   19.6477   -6.1979    0.0000 C   0  0
   20.3614   -5.7884    0.0000 C   0  0
   18.2137   -6.1901    0.0000 O   0  0
   17.5007   -5.7735    0.0000 C   0  0
   17.5076   -4.9500    0.0000 C   0  0
   16.7953   -4.5334    0.0000 C   0  0
   16.0771   -4.9426    0.0000 C   0  0
   16.0754   -5.7727    0.0000 C   0  0
   16.7881   -6.1855    0.0000 C   0  0
   15.3627   -4.5264    0.0000 C   0  0
   15.3660   -3.6998    0.0000 O   0  0
   14.6451   -4.9370    0.0000 N   0  0
   13.9309   -4.5208    0.0000 C   0  0
   13.9374   -3.6958    0.0000 C   0  0
   13.2271   -3.2798    0.0000 C   0  0
   12.5072   -3.6868    0.0000 N   0  0
   12.5019   -4.5144    0.0000 C   0  0
   13.2168   -4.9351    0.0000 C   0  0
   11.7942   -3.2678    0.0000 C   0  0
   11.8005   -2.4407    0.0000 O   0  0
   11.0747   -3.6758    0.0000 N   0  0
   10.3618   -3.2568    0.0000 C   0  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 34 36  1  0
 17 12  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00104>
5.4

><pIC50 value against TTDC00150>
7.3

$$$$

  SciTegic02131210002D

 30 32  0  0  0  0            999 V2000
   -1.3989  -15.4012    0.0000 O   0  0
   -1.8082  -14.6871    0.0000 S   0  0
   -2.2220  -15.3985    0.0000 O   0  0
   -3.2364  -14.6912    0.0000 C   0  0  1  0  0  0
   -2.5203  -14.2778    0.0000 N   0  0
   -2.5211  -13.4509    0.0000 C   0  0
   -3.9524  -14.2778    0.0000 C   0  0
   -3.2364  -15.5180    0.0000 C   0  0
   -3.9524  -13.4509    0.0000 O   0  0
   -4.6685  -14.6912    0.0000 N   0  0
   -5.3847  -14.2778    0.0000 O   0  0
   -3.9524  -15.9315    0.0000 C   0  0
   -2.5203  -15.9315    0.0000 C   0  0
   -1.0882  -14.2771    0.0000 C   0  0
   -0.3762  -14.6929    0.0000 C   0  0
   -0.3822  -13.0392    0.0000 C   0  0
   -1.0945  -13.4546    0.0000 C   0  0
    0.3392  -13.4520    0.0000 C   0  0
    0.3357  -14.2759    0.0000 C   0  0
    1.0463  -14.6891    0.0000 C   0  0
    1.7609  -14.2796    0.0000 C   0  0
    1.7604  -13.4524    0.0000 C   0  0
    1.0492  -13.0430    0.0000 C   0  0
   -1.8055  -13.0368    0.0000 C   0  0
   -1.8063  -12.2099    0.0000 N   0  0
   -1.0933  -11.7968    0.0000 C   0  0
   -1.0922  -10.9736    0.0000 C   0  0
   -1.8068  -10.5569    0.0000 O   0  0
   -2.5243  -10.9698    0.0000 C   0  0
   -2.5272  -11.7993    0.0000 C   0  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
 25 26  1  0
  8 13  1  0
  2  1  2  0
  2 14  1  0
  4  8  1  6
 14 15  2  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
6.84163750790475

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

  SciTegic02131210002D

 31 33  0  0  0  0            999 V2000
   11.2948  -28.1204    0.0000 O   0  0
   10.8861  -27.4071    0.0000 S   0  0
   10.4728  -28.1177    0.0000 O   0  0
    9.4596  -27.4112    0.0000 C   0  0  1  0  0  0
   10.1749  -26.9983    0.0000 N   0  0
   10.1740  -26.1725    0.0000 C   0  0
    8.7444  -26.9983    0.0000 C   0  0
    9.4596  -28.2371    0.0000 C   0  0
    8.7444  -26.1725    0.0000 O   0  0
    8.0293  -27.4112    0.0000 N   0  0
    7.3141  -26.9983    0.0000 O   0  0
    8.7444  -28.6500    0.0000 C   0  0
   10.1749  -28.6500    0.0000 C   0  0
   11.6052  -26.9976    0.0000 C   0  0
   12.3164  -27.4129    0.0000 C   0  0
   12.3104  -25.7613    0.0000 C   0  0
   11.5989  -26.1762    0.0000 C   0  0
   13.0309  -26.1736    0.0000 C   0  0
   13.0274  -26.9965    0.0000 C   0  0
   13.7372  -27.4091    0.0000 C   0  0
   14.4509  -27.0001    0.0000 C   0  0
   14.4504  -26.1740    0.0000 C   0  0
   13.7400  -25.7651    0.0000 C   0  0
   10.8888  -25.7589    0.0000 C   0  0
   10.8880  -24.9330    0.0000 C   0  0
   11.6027  -24.5194    0.0000 C   0  0
   12.3160  -24.9325    0.0000 C   0  0
   13.0302  -24.5196    0.0000 C   0  0
   13.0299  -23.6928    0.0000 C   0  0
   12.3091  -23.2808    0.0000 C   0  0
   11.5978  -23.6961    0.0000 C   0  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
  2 14  1  0
 27 28  1  0
  4  8  1  6
 28 29  2  0
 14 15  2  0
 29 30  1  0
 15 19  1  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00104>
6.09799710864927

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

          11280715142D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00150>
7.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.2833   -0.3250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833    0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250    1.8125    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.3708   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7250    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    2.4208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.1708    1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 18  1  0     0  0
 25  8  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 18 19  1  0     0  0
 28 25  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.72124639904717

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.75448733218585

><pIC50 value against TTDC00150>
6.56066730616974

$$$$

  Mrv0541 04051115152D          

 32 33  0  0  0  0            999 V2000
    0.3616    5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -0.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -1.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -2.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -3.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -2.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 11  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  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
 22 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00150>
6.06550154875643

$$$$

          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
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    0.3542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4 19  1  0     0  0
  5  9  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
 11 22  1  6     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 26 27  1  0     0  0
  2  4  2  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.7281583934635

><pIC50 value against TTDC00150>
6.32790214206428

$$$$

  SciTegic08041117222D

 33 35  0  0  0  0            999 V2000
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   -4.0181  -12.0721    0.0000 O   0  0
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   -5.0208  -14.4417    0.0000 C   0  0
   -4.3088  -14.8500    0.0000 O   0  0
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   -3.5968  -13.6167    0.0000 C   0  0
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   -1.4506  -14.0023    0.0000 C   0  0
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   -2.1772  -12.7700    0.0000 C   0  0
   -5.0321  -11.9625    0.0000 O   0  0
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   -6.4586  -12.7926    0.0000 O   0  0
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   -0.0217  -13.9892    0.0000 C   0  0
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    1.3996  -13.1511    0.0000 O   0  0
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    2.8306  -13.9607    0.0000 C   0  0
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    4.9877  -15.1770    0.0000 C   0  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
 23 25  2  0
  2  1  2  0
 24 26  2  0
 12 13  1  0
 26 27  1  0
  5  4  1  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
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 29 30  2  0
 30 24  1  0
 14 15  1  0
 28 31  1  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

  SciTegic11161115462D

 33 37  0  0  0  0            999 V2000
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   -4.2983   -8.6581    0.0000 C   0  0
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   -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
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   -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
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   -3.5885   -9.8993    0.0000 C   0  0
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   -3.1735  -10.6142    0.0000 C   0  0
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  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
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 26 25  1  0
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 13 14  1  0
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 14 15  2  0
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 13 16  1  0
 10  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          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
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    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
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    2.3000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    4.9375    0.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3750   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -0.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4875    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.0583   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
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  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19 23  1  0     0  0
 20 14  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 26  1  0     0  0
 24 31  1  0     0  0
 25 32  1  0     0  0
 26 30  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 27  1  0     0  0
 32 27  1  0     0  0
 33  7  2  0     0  0
 34 10  2  0     0  0
 35 16  1  0     0  0
 36 17  1  0     0  0
 37 13  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 26 29  2  0     0  0
 24  5  1  0     0  0
  7  4  1  0     0  0
 35 36  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00150>
5.30102999566398

$$$$

          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
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    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
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    5.4542   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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    9.2542   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 24  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 39 34  1  0     0  0
 21 38  1  0     0  0
 27 14  2  0     0  0
 32 34  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

  SciTegic10191216002D

 31 32  0  0  0  0            999 V2000
   13.3750  -18.6000    0.0000 C   0  0
   13.3750  -19.4250    0.0000 C   0  0
   14.0870  -19.8333    0.0000 C   0  0
   14.7990  -19.4250    0.0000 N   0  0
   14.7990  -18.6000    0.0000 C   0  0
   14.0870  -18.1833    0.0000 C   0  0
   13.3667  -17.7708    0.0000 C   0  0
   13.3637  -16.9458    0.0000 O   0  0
   12.6537  -18.1859    0.0000 N   0  0
   14.7958  -17.7667    0.0000 C   0  0
   15.6208  -17.7667    0.0000 S   0  0
   16.4458  -17.7667    0.0000 C   0  0
   15.6208  -16.9417    0.0000 O   0  0
   15.6208  -18.5917    0.0000 O   0  0
   16.8565  -18.4835    0.0000 C   0  0
   17.6807  -18.4838    0.0000 C   0  0
   18.0940  -17.7688    0.0000 C   0  0
   17.6771  -17.0520    0.0000 C   0  0
   16.8542  -17.0551    0.0000 C   0  0
   18.9190  -17.7677    0.0000 O   0  0
   19.3325  -18.4816    0.0000 C   0  0
   18.9209  -19.1966    0.0000 C   0  0
   18.5042  -19.9083    0.0000 C   0  0
   18.0873  -20.6203    0.0000 C   0  0
   11.9377  -17.7759    0.0000 O   0  0
   15.5129  -19.8385    0.0000 S   0  0
   16.2250  -20.2500    0.0000 C   0  0
   15.0998  -20.5526    0.0000 O   0  0
   15.9283  -19.1257    0.0000 O   0  0
   16.2247  -21.0750    0.0000 C   0  0
   16.9396  -19.8378    0.0000 C   0  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 26 29  2  0
  6  7  1  0
 27 30  1  0
 12 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00150>
5.92445303860747

$$$$

          11280715522D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
8.85387196432176

$$$$

  SciTegic03161210572D

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

><pIC50 value against TTDC00104>
6.30016227413275

><pIC50 value against TTDC00150>
5.70333480973847

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00150>
7.66

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   -3.7333  -23.6875    0.0000 C   0  0
   -4.4500  -24.0958    0.0000 C   0  0
   -4.4547  -24.9161    0.0000 C   0  0
   -3.7444  -25.3342    0.0000 O   0  0
   -3.0277  -24.9259    0.0000 C   0  0
   -3.0213  -24.0994    0.0000 C   0  0
   -2.3014  -23.6875    0.0000 C   0  0
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   -0.8742  -23.6838    0.0000 C   0  0
   -1.5896  -23.2747    0.0000 C   0  0
   -0.1585  -24.9295    0.0000 N   0  0
   -0.1592  -25.7555    0.0000 C   0  0
    0.5518  -26.1667    0.0000 C   0  0
    1.2680  -25.7566    0.0000 N   0  0
    1.2687  -24.9307    0.0000 C   0  0
    0.5532  -24.5148    0.0000 C   0  0
    1.9778  -26.1666    0.0000 C   0  0
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   -3.6042  -22.6875    0.0000 O   0  0
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 14 15  1  0
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  8  9  1  0
 24 32  1  0
 13 18  1  0
 22 33  1  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00150>
7.54363396687096

$$$$

  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
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    0.9875  -10.5875    0.0000 C   0  0
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    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
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    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
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    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
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 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
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 30 33  1  0
 21 23  1  0
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 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
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 24 27  2  0
 19 20  1  0
 25 28  2  0
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 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
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 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
 10 11  2  0
 16 40  1  0
 11  6  1  0
 40 41  1  0
  9 12  1  0
 41 42  1  0
 12 13  1  0
 42 43  1  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00150>
9.88605664769316

$$$$

  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
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   16.9701  -25.7397    0.0000 C   0  0
   16.2594  -26.1564    0.0000 C   0  0
   16.2666  -26.9806    0.0000 C   0  0
   16.9854  -27.3874    0.0000 C   0  0
   17.6984  -26.9639    0.0000 C   0  0
   17.6877  -26.1411    0.0000 C   0  0
   16.9940  -28.2123    0.0000 N   0  0
   16.2839  -28.6323    0.0000 C   0  0
   17.7128  -28.6173    0.0000 C   0  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 11  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00150>
8.74472749489669

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   14.5318   -6.2351    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5318   -7.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2492   -7.4822    0.0000 N   0  0  3  0  0  0           0  0  0
   15.9710   -7.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9710   -6.2351    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2492   -5.8164    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5273   -5.4023    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8111   -5.8184    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5249   -4.5740    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0926   -5.4063    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9583   -5.3977    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6797   -5.8047    0.0000 S   0  0  3  0  0  0           0  0  0
   17.3894   -6.2168    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0911   -5.0859    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2749   -6.5274    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3847   -7.0384    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0936   -7.4504    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8063   -7.0416    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8056   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0961   -5.8085    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5233   -7.4565    0.0000 O   0  0  0  0  0  0           0  0  0
   20.2410   -7.0431    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9579   -7.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6689   -7.8687    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3822   -8.2829    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2480   -8.3105    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5824   -8.7984    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9224   -8.8003    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6655   -9.5876    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8402   -9.5824    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4250  -10.2934    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8337  -11.0100    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6621  -11.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0737  -10.2997    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
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 30  1  0     0  0
 29 28  1  0     0  0
 28 26  1  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 12 15  2  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 13 16  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
7.2518119729938

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
   -3.7417   -3.7250    0.0000 C   0  0
   -4.4583   -4.1333    0.0000 C   0  0
   -4.4630   -4.9536    0.0000 C   0  0
   -3.7527   -5.3717    0.0000 O   0  0
   -3.0361   -4.9634    0.0000 C   0  0
   -3.0297   -4.1369    0.0000 C   0  0
   -2.3098   -3.7250    0.0000 C   0  0
   -2.3109   -4.5523    0.0000 C   0  0
   -1.5961   -4.9652    0.0000 C   0  0
   -0.8797   -4.5519    0.0000 C   0  0
   -0.8825   -3.7213    0.0000 C   0  0
   -1.5979   -3.3122    0.0000 C   0  0
   -0.1669   -4.9670    0.0000 N   0  0
   -0.1676   -5.7930    0.0000 C   0  0
    0.5435   -6.2042    0.0000 C   0  0
    1.2597   -5.7941    0.0000 C   0  0
    1.2604   -4.9682    0.0000 C   0  0
    0.5448   -4.5523    0.0000 C   0  0
    1.9694   -6.2041    0.0000 C   0  0
    1.9662   -7.0302    0.0000 C   0  0
    2.6790   -7.4442    0.0000 C   0  0
    3.3953   -7.0333    0.0000 C   0  0
    3.3945   -6.2040    0.0000 C   0  0
    2.6812   -5.7937    0.0000 C   0  0
   -3.0243   -3.3126    0.0000 S   0  0
   -4.4533   -3.3130    0.0000 C   0  0
   -5.1676   -3.7256    0.0000 N   0  0
   -4.4535   -2.4880    0.0000 O   0  0
   -5.8822   -3.3133    0.0000 O   0  0
   -3.6125   -2.7250    0.0000 O   0  0
   -2.4417   -2.7250    0.0000 O   0  0
    2.6808   -4.9687    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 TTDC00104>
7.08618614761628

><pIC50 value against TTDC00150>
7.37161106994969

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   15.2758  -22.6064    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2758  -23.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9909  -23.8496    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7106  -23.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7106  -22.6064    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9909  -22.1890    0.0000 C   0  0  3  0  0  0           0  0  0
   15.2712  -21.7761    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5573  -22.1910    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2690  -20.9504    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8411  -21.7801    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6979  -21.7715    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4170  -22.1773    0.0000 S   0  0  3  0  0  0           0  0  0
   18.1246  -22.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8272  -21.4607    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0135  -22.8978    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1199  -23.4072    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8267  -23.8179    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5371  -23.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5363  -22.5880    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8291  -22.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2517  -23.8239    0.0000 O   0  0  0  0  0  0           0  0  0
   20.9673  -23.4118    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6820  -23.8253    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3908  -24.2349    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1018  -24.6478    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9898  -24.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7043  -25.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6987  -25.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4125  -26.3288    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1291  -25.9168    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1275  -25.0868    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4133  -24.6768    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4110  -23.8511    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.9819  -26.3249    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.2741  -25.0872    0.0000 O   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  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 12 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  2  0     0  0
 12 15  2  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 13 16  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 28 34  1  0     0  0
 16 17  1  0     0  0
 26 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.73754891026957

><pIC50 value against TTDC00150>
6.34775365899668

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   14.7716  -21.5085    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7716  -22.3415    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4889  -22.7556    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2109  -22.3415    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2109  -21.5085    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4889  -21.0897    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7669  -20.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0508  -21.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7647  -19.8473    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3323  -20.6795    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1982  -20.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9195  -21.0781    0.0000 S   0  0  3  0  0  0           0  0  0
   17.6293  -21.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3310  -20.3593    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5147  -21.8009    0.0000 O   0  0  0  0  0  0           0  0  0
   17.6246  -22.3119    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3335  -22.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0462  -22.3151    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0455  -21.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3360  -21.0819    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7631  -22.7299    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4809  -22.3164    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1979  -22.7313    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9089  -23.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6221  -23.5563    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4878  -23.5839    0.0000 S   0  0  3  0  0  0           0  0  0
   15.4803  -24.4076    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3161  -23.5883    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6595  -23.5842    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8121  -24.8894    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0595  -25.6752    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8833  -25.6827    0.0000 S   0  0  0  0  0  0           0  0  0
   16.1448  -24.9015    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9351  -24.6535    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.5665  -26.3408    0.0000 Cl  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  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 27  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 31 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00150>
7.63827216398241

$$$$

  SciTegic01161211263D

 42 46  0  0  0  0            999 V2000
   -1.5400   -9.3578    0.0000 C   0  0
   -2.3674   -9.3548    0.0000 C   0  0
   -2.7819  -10.0687    0.0000 C   0  0
   -2.3701  -10.7861    0.0000 C   0  0
   -1.5396  -10.7851    0.0000 C   0  0
   -1.1289  -10.0706    0.0000 C   0  0
   -0.3039  -10.0700    0.0000 C   0  0
    0.1053  -10.7838    0.0000 C   0  0
    0.9296  -10.7835    0.0000 C   0  0
    1.3424  -10.0682    0.0000 C   0  0
    0.9249   -9.3517    0.0000 C   0  0
    0.1021   -9.3554    0.0000 C   0  0
    2.1674  -10.0665    0.0000 N   0  0
    2.5830  -10.7792    0.0000 C   0  0
    3.4080  -10.7757    0.0000 C   0  0
    2.1735  -11.4954    0.0000 O   0  0
    3.8964  -11.4369    0.0000 O   0  0
    3.8907  -10.1020    0.0000 C   0  0
    3.6315   -9.3187    0.0000 C   0  0
    4.6764  -10.3536    0.0000 C   0  0
    4.6766  -11.1773    0.0000 C   0  0
    5.3889  -11.5873    0.0000 C   0  0
    6.1016  -11.1746    0.0000 C   0  0
    6.0974  -10.3477    0.0000 C   0  0
    5.3845   -9.9415    0.0000 C   0  0
   -3.6069  -10.0666    0.0000 S   0  0
   -3.6125   -9.2375    0.0000 O   0  0
   -3.5948  -10.8913    0.0000 N   0  0
   -4.2626  -11.3759    0.0000 C   0  0  2  0  0  0
   -4.2632  -12.2009    0.0000 C   0  0
   -4.9781  -12.6128    0.0000 C   0  0
   -3.5491  -12.6140    0.0000 C   0  0
   -4.9767  -10.9628    0.0000 C   0  0
   -4.9760  -10.1378    0.0000 O   0  0
   -5.6915  -11.3747    0.0000 O   0  0
   -4.4333  -10.0625    0.0000 O   0  0
    5.3764   -9.1182    0.0000 C   0  0
    6.0869   -8.7033    0.0000 C   0  0
    6.0792   -7.8809    0.0000 C   0  0
    5.3616   -7.4755    0.0000 C   0  0
    4.6504   -7.8986    0.0000 C   0  0
    4.6617   -8.7197    0.0000 C   0  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
 37 38  2  0
 15 17  1  0
 38 39  1  0
 18 15  2  0
 39 40  2  0
  8  9  1  0
 40 41  1  0
 18 19  1  0
 41 42  2  0
 42 37  1  0
M  END

><pIC50 value against TTDC00104>
5.43770713554353

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00150>
8.53760200210104

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
7.36653154442041

$$$$

          11280715322D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.35556141053216

><pIC50 value against TTDC00150>
6.28483264215154

$$$$

  SciTegic02131210002D

 26 27  0  0  0  0            999 V2000
   12.7259   -2.0084    0.0000 O   0  0
   12.3176   -1.2959    0.0000 S   0  0
   11.9047   -2.0058    0.0000 O   0  0
   10.8925   -1.3001    0.0000 C   0  0  1  0  0  0
   11.6070   -0.8876    0.0000 N   0  0
   11.6062   -0.0625    0.0000 C   0  0
   10.1780   -0.8876    0.0000 C   0  0
   10.8925   -2.1252    0.0000 C   0  0
   10.1780   -0.0625    0.0000 O   0  0
    9.4634   -1.3001    0.0000 N   0  0
    8.7490   -0.8876    0.0000 O   0  0
   13.0361   -0.8869    0.0000 C   0  0
   13.7464   -1.3018    0.0000 C   0  0
   13.7406    0.3484    0.0000 C   0  0
   13.0297   -0.0662    0.0000 C   0  0
   12.3203    0.3507    0.0000 C   0  0
   12.3194    1.1758    0.0000 C   0  0
   13.0336    1.5890    0.0000 C   0  0
   11.6046    1.5876    0.0000 C   0  0
   10.1780   -2.5377    0.0000 C   0  0
   11.6070   -2.5377    0.0000 C   0  0
   14.4570   -0.0626    0.0000 C   0  0
   14.4569   -0.8858    0.0000 C   0  0
   15.2397   -1.1403    0.0000 C   0  0
   15.7237   -0.4742    0.0000 C   0  0
   15.2398    0.1916    0.0000 S   0  0
 13 23  1  0
  2  1  2  0
 22 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  6 16  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  1  0
  7 10  1  0
 17 19  1  0
  5  6  1  0
  8 20  1  0
 10 11  1  0
  8 21  1  0
 22 23  2  0
  5  2  1  0
  2 12  1  0
  4  7  1  0
 12 13  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
8.74472749489669

$$$$

          11280715452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
   15.7850  -13.9700    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7850  -14.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4994  -15.2121    0.0000 N   0  0  3  0  0  0           0  0  0
   17.2185  -14.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2185  -13.9700    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4994  -13.5529    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7804  -13.1404    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0671  -13.5548    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7782  -12.3154    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3515  -13.1443    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2059  -13.1359    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9243  -13.5413    0.0000 S   0  0  3  0  0  0           0  0  0
   18.6312  -13.9516    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3341  -12.8253    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5211  -14.2612    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6266  -14.7701    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3327  -15.1804    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0425  -14.7733    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0418  -13.9516    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3351  -13.5451    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4983  -16.0371    0.0000 S   0  0  3  0  0  0           0  0  0
   17.3233  -16.0414    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6733  -16.0373    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7565  -15.1865    0.0000 O   0  0  0  0  0  0           0  0  0
   21.4714  -14.7746    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1856  -15.1879    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8937  -15.5971    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6041  -16.0096    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4972  -16.8621    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7821  -17.2736    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2111  -17.2756    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2099  -18.1006    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7810  -18.0986    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 12 15  2  0     0  0
 29 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 13 16  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDC00150>
6.86646109162978

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.3595    1.5622    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3595    0.7281    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0779    0.3133    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8009    0.7281    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8009    1.5622    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0779    1.9816    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3549    2.3964    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6376    1.9796    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3526    3.2259    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9182    2.3924    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7880    2.4009    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5105    1.9932    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2213    1.5807    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9226    2.7131    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1051    1.2695    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2165    0.7577    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9266    0.3452    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6402    0.7545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6395    1.5807    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9289    1.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0767   -0.5162    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9062   -0.5205    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2472   -0.5164    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3582    0.3391    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0770    0.7532    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7949    0.3377    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5070   -0.0738    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2213   -0.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0691   -1.3410    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3975   -1.8197    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6452   -2.6066    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4702   -2.6141    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7321   -1.8320    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00150>
6.80966830182971

$$$$

  CDK    9/16/09,9:58

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6905   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    2.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    2.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    3.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 15 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 15 24  2  0  0  0  0 
 12  7  1  0  0  0  0 
  4 25  1  0  0  0  0 
  1  7  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDC00150>
7.25963731050576

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
8.50863830616573

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

  SciTegic02131210002D

 32 34  0  0  0  0            999 V2000
   -1.0751  -27.5564    0.0000 O   0  0
   -1.4834  -26.8438    0.0000 S   0  0
   -1.8963  -27.5537    0.0000 O   0  0
   -2.9085  -26.8479    0.0000 C   0  0  1  0  0  0
   -2.1941  -26.4354    0.0000 N   0  0
   -2.1949  -25.6103    0.0000 C   0  0
   -3.6231  -26.4354    0.0000 C   0  0
   -2.9085  -27.6730    0.0000 C   0  0
   -3.6231  -25.6103    0.0000 O   0  0
   -4.3376  -26.8479    0.0000 N   0  0
   -5.0521  -26.4354    0.0000 O   0  0
   -0.7650  -26.4347    0.0000 C   0  0
   -0.0546  -26.8496    0.0000 C   0  0
   -0.0604  -25.1995    0.0000 C   0  0
   -0.7714  -25.6140    0.0000 C   0  0
    0.6594  -25.6114    0.0000 C   0  0
    0.6559  -26.4336    0.0000 C   0  0
    1.3650  -26.8458    0.0000 C   0  0
    2.0781  -26.4372    0.0000 C   0  0
    2.0776  -25.6118    0.0000 C   0  0
    1.3678  -25.2033    0.0000 C   0  0
   -1.4807  -25.1971    0.0000 C   0  0
   -1.4816  -24.3720    0.0000 C   0  0
   -0.7675  -23.9588    0.0000 C   0  0
   -2.1965  -23.9602    0.0000 C   0  0
   -2.1941  -28.0855    0.0000 C   0  0
   -2.1941  -28.9106    0.0000 C   0  0
   -2.9118  -29.3196    0.0000 C   0  0
   -2.9122  -30.1439    0.0000 C   0  0
   -2.1972  -30.5572    0.0000 C   0  0
   -1.4802  -30.1403    0.0000 C   0  0
   -1.4834  -29.3173    0.0000 C   0  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
 26 27  1  0
  2  1  2  0
 27 28  2  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  2  0
 14 15  2  0
 30 31  1  0
 15 12  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00104>
6.33913452199613

><pIC50 value against TTDC00150>
7.58502665202918

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.1792   -0.4667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7500   -0.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4542   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9750   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.2750    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  2  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 24  2  0     0  0
 17 14  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   18.0167    1.0875    0.0000 C   0  0
   18.0167    0.2625    0.0000 C   0  0
   18.7287   -0.1458    0.0000 N   0  0
   19.4407    0.2625    0.0000 C   0  0
   19.4407    1.0875    0.0000 C   0  0
   18.7287    1.5042    0.0000 C   0  0
   18.0010    1.9118    0.0000 C   0  0
   17.9896    2.7368    0.0000 O   0  0
   17.2924    1.4895    0.0000 N   0  0
   16.5722    1.8920    0.0000 O   0  0
   19.4375    1.9208    0.0000 S   0  0
   20.1552    1.5139    0.0000 C   0  0
   20.1578    0.6906    0.0000 C   0  0
   20.8747    0.2838    0.0000 C   0  0
   21.5869    0.7019    0.0000 C   0  0
   21.5777    1.5311    0.0000 C   0  0
   20.8603    1.9342    0.0000 C   0  0
   22.3051    0.2960    0.0000 N   0  0
   22.3097   -0.5301    0.0000 C   0  0
   23.0238   -0.9360    0.0000 C   0  0
   23.7369   -0.5205    0.0000 C   0  0
   23.7313    0.3055    0.0000 C   0  0
   23.0126    0.7159    0.0000 C   0  0
   24.4536   -0.9291    0.0000 C   0  0
   24.4580   -1.7541    0.0000 O   0  0
   25.1658   -0.5128    0.0000 N   0  0
   25.8825   -0.9215    0.0000 C   0  0
   25.1614    0.3122    0.0000 C   0  0
   25.8736    0.7285    0.0000 C   0  0
   19.0208    2.6375    0.0000 O   0  0
   19.8458    2.6375    0.0000 O   0  0
   26.5900    0.3184    0.0000 C   0  0
   27.3017    0.7341    0.0000 C   0  0
   27.2977    1.5600    0.0000 C   0  0
   26.5760    1.9684    0.0000 C   0  0
   25.8672    1.5504    0.0000 C   0  0
   18.7287   -0.9708    0.0000 C   0  0
   18.3222   -1.6841    0.0000 C   0  0
   19.1472   -1.6841    0.0000 C   0  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
 26 27  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 11 30  2  0
 14 15  2  0
 11 31  2  0
  1  2  1  0
 29 32  2  0
 15 16  1  0
 32 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
 36 29  1  0
  1  6  1  0
  3 37  1  0
 38 37  1  0
 39 38  1  0
 37 39  1  0
 15 18  1  0
 18 19  1  0
M  END

><pIC50 value against TTDC00104>
5.45593195564972

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.08144546944973

><pIC50 value against TTDC00150>
6.37986394502624

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7819   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3415    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0591    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4820    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2050    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00150>
5.56863623584101

$$$$

  SciTegic04021211102D

 35 39  0  0  0  0            999 V2000
   18.9284   -2.3340    0.0000 N   0  0
   18.2238   -2.7500    0.0000 C   0  0
   18.2370   -3.5683    0.0000 C   0  0  2  0  0  0
   18.9446   -3.9634    0.0000 C   0  0
   20.0831   -3.7262    0.0000 C   0  0
   20.0643   -2.5607    0.0000 C   0  0
   19.6367   -3.5474    0.0000 C   0  0
   19.6278   -2.7415    0.0000 C   0  0
   17.5346   -3.9883    0.0000 C   0  0
   16.8178   -4.3954    0.0000 C   0  0
   18.2282   -4.3813    0.0000 O   0  0
   16.1009   -4.8030    0.0000 C   0  0
   15.3898   -4.3831    0.0000 C   0  0
   14.6733   -4.7901    0.0000 C   0  0
   14.6674   -5.6157    0.0000 C   0  0
   15.3841   -6.0326    0.0000 C   0  0
   16.0975   -5.6232    0.0000 C   0  0
   13.9503   -6.0247    0.0000 O   0  0
   13.2375   -5.6082    0.0000 C   0  0
   13.2443   -4.7849    0.0000 C   0  0
   12.5322   -4.3684    0.0000 C   0  0
   11.8142   -4.7775    0.0000 C   0  0
   11.8125   -5.6075    0.0000 C   0  0
   12.5250   -6.0202    0.0000 C   0  0
   11.0999   -4.3615    0.0000 C   0  0
   11.1032   -3.5350    0.0000 O   0  0
   10.3825   -4.7720    0.0000 N   0  0
    9.6684   -4.3559    0.0000 C   0  0  1  0  0  0
    8.9510   -4.7664    0.0000 C   0  0
    8.2362   -4.3506    0.0000 C   0  0
    7.5193   -4.7604    0.0000 C   0  0
    7.5156   -5.5878    0.0000 N   0  0
    8.2348   -6.0037    0.0000 C   0  0
    8.9487   -5.5915    0.0000 C   0  0
    9.6716   -3.5294    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 28 35  1  1
M  END

><pIC50 value against TTDC00104>
5.4

><pIC50 value against TTDC00150>
7.9

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
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    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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    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
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   -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
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 15 43  1  0     0  0
 16 31  1  0     0  0
 17 45  1  0     0  0
 18  1  2  0     0  0
  4 19  1  6     0  0
 20 14  1  0     0  0
 21  5  2  0     0  0
 22 41  1  0     0  0
 23  7  2  0     0  0
 24 10  2  0     0  0
 25 12  2  0     0  0
 26 12  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30 33  1  0     0  0
 31 34  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 32  1  0     0  0
 35 26  1  0     0  0
 36  9  1  0     0  0
 37  9  1  0     0  0
 38  6  2  0     0  0
 39 11  2  0     0  0
  8 40  1  1     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 49  1  0     0  0
 13 44  1  1     0  0
 45 46  1  0     0  0
 46 40  1  0     0  0
 47 39  1  0     0  0
 48 47  2  0     0  0
 49 50  1  0     0  0
 50 44  1  0     0  0
 16 30  2  0     0  0
 15  5  1  0     0  0
 22 42  1  0     0  0
 48 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00150>
7.30102999566398

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
7.73518217699046

><pIC50 value against TTDC00150>
9.20065945054642

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
8.14266750356873

$$$$

  CDK    9/16/09,10:9

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.7657   -8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -7.6158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -8.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -9.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -9.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -9.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -8.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -6.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -8.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -7.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -8.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -6.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628  -10.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781  -10.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486  -10.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497  -11.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809  -10.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644  -12.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -7.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -7.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -7.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -5.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -7.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -7.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -8.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -8.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -7.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -8.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -8.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -8.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
 17 20  1  0  0  0  0 
  3 10  1  0  0  0  0 
  2 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  2 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 34  1  0  0  0  0 
 33 29  1  0  0  0  0 
 14 16  1  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
  3  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 33  2  0  0  0  0 
 18 19  1  0  0  0  0 
 31 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.01772876696043

><pIC50 value against TTDC00150>
7.24412514432751

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.3458  -13.8679    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3458  -14.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0621  -15.1132    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7830  -14.6997    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7830  -13.8679    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0621  -13.4497    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3412  -13.0362    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6260  -13.4517    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3389  -12.2091    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9086  -13.0401    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7702  -13.0317    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4906  -13.4382    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1994  -13.8495    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9015  -12.7203    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0864  -14.1598    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1946  -14.6701    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9026  -15.0815    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6142  -14.6733    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6135  -13.8495    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9050  -13.4419    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0609  -15.9403    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8880  -15.9446    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2338  -15.9406    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3301  -15.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0468  -14.6746    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7627  -15.0890    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4728  -15.4992    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1850  -15.9128    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0598  -16.7674    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3430  -17.1800    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6313  -16.7627    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9149  -17.1746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9134  -18.0026    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6341  -18.4170    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3475  -18.0027    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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 12 15  2  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 13 16  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00150>
6.53017798402184

$$$$

  SciTegic01161211243D

 44 47  0  0  0  0            999 V2000
   12.8683   -0.9662    0.0000 C   0  0
   12.0410   -0.9631    0.0000 C   0  0
   11.6265   -1.6770    0.0000 C   0  0
   12.0382   -2.3944    0.0000 C   0  0
   12.8687   -2.3934    0.0000 C   0  0
   13.2795   -1.6790    0.0000 C   0  0
   14.1045   -1.6784    0.0000 C   0  0
   14.5137   -2.3921    0.0000 C   0  0
   15.3379   -2.3919    0.0000 C   0  0
   15.7507   -1.6765    0.0000 C   0  0
   15.3333   -0.9600    0.0000 C   0  0
   14.5104   -0.9638    0.0000 C   0  0
   16.5757   -1.6749    0.0000 N   0  0
   16.9913   -2.3875    0.0000 C   0  0
   17.8163   -2.3840    0.0000 C   0  0
   16.5819   -3.1038    0.0000 O   0  0
   18.3048   -3.0452    0.0000 O   0  0
   18.2991   -1.7103    0.0000 C   0  0
   18.0399   -0.9271    0.0000 C   0  0
   19.0848   -1.9619    0.0000 C   0  0
   19.0849   -2.7857    0.0000 C   0  0
   19.7973   -3.1956    0.0000 C   0  0
   20.5099   -2.7829    0.0000 C   0  0
   20.5058   -1.9560    0.0000 C   0  0
   19.7929   -1.5498    0.0000 C   0  0
   19.7891   -0.7248    0.0000 O   0  0
   10.8015   -1.6750    0.0000 S   0  0
   10.7958   -0.8458    0.0000 O   0  0
   10.8135   -2.4996    0.0000 N   0  0
   10.1458   -2.9842    0.0000 C   0  0  2  0  0  0
   10.1451   -3.8092    0.0000 C   0  0
    9.4303   -4.2211    0.0000 C   0  0
   10.8592   -4.2223    0.0000 C   0  0
    9.4317   -2.5711    0.0000 C   0  0
    9.4323   -1.7461    0.0000 O   0  0
    8.7168   -2.9830    0.0000 O   0  0
   20.5016   -0.3090    0.0000 C   0  0
   21.2180   -0.7183    0.0000 C   0  0
   20.4979    0.5160    0.0000 C   0  0
   20.7188   -1.1049    0.0000 C   0  0
   19.7815    0.9252    0.0000 O   0  0
    9.9750   -1.6667    0.0000 O   0  0
   21.2104    0.9317    0.0000 O   0  0
   21.2066    1.7567    0.0000 C   0  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 37 38  1  0
 15 17  1  0
 37 39  1  0
 18 15  2  0
 37 40  1  0
  8  9  1  0
 39 43  1  0
 18 19  1  0
 39 41  2  0
  4  5  1  0
 27 42  2  0
 43 44  1  0
M  END

><pIC50 value against TTDC00104>
5.20760831050175

><pIC50 value against TTDC00150>
7.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.5667   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.82681373158773

><pIC50 value against TTDC00150>
8.72124639904717

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.79048498545737

><pIC50 value against TTDC00150>
7.74232142513082

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -4.5559  -21.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5559  -22.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8413  -22.4950    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1223  -22.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1223  -21.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8413  -20.8359    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5604  -20.4234    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2737  -20.8378    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5627  -19.5984    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9894  -20.4273    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1350  -20.4187    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4165  -20.8242    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.7096  -21.2346    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0067  -20.1082    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8196  -21.5440    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7142  -22.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0081  -22.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2983  -22.0562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2990  -21.2345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0057  -20.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8425  -23.3200    0.0000 S   0  0  3  0  0  0           0  0  0
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   -4.6675  -23.3202    0.0000 O   0  0  0  0  0  0           0  0  0
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   -3.8436  -24.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1297  -24.5585    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1289  -25.3835    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4191  -25.7969    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7017  -25.3889    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6986  -24.5629    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4130  -24.1449    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
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 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
7.14266750356873

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
7.8

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.7958    1.2250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4333    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.7500    0.0000 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 14  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19 24  1  0     0  0
 20 25  1  0     0  0
 21 26  2  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 32  1  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  5  6  1  0     0  0
 24 29  2  0     0  0
 14 20  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00150>
9

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  SciTegic04021211102D

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

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00150>
7.2839966563652

$$$$

  SciTegic04021211102D

 35 39  0  0  0  0            999 V2000
   21.1591   -9.2459    0.0000 N   0  0
   20.4545   -9.6618    0.0000 C   0  0
   20.4676  -10.4801    0.0000 C   0  0  2  0  0  0
   21.1753  -10.8753    0.0000 C   0  0
   22.3137  -10.6381    0.0000 C   0  0
   22.2951   -9.4726    0.0000 C   0  0
   21.8675  -10.4593    0.0000 C   0  0
   21.8585   -9.6533    0.0000 C   0  0
   19.7652  -10.9001    0.0000 C   0  0
   19.0485  -11.3073    0.0000 C   0  0
   20.4590  -11.2932    0.0000 O   0  0
   18.3315  -11.7150    0.0000 C   0  0
   17.6204  -11.2949    0.0000 C   0  0
   16.9040  -11.7019    0.0000 C   0  0
   16.8982  -12.5275    0.0000 C   0  0
   17.6147  -12.9444    0.0000 C   0  0
   18.3283  -12.5350    0.0000 C   0  0
   16.1810  -12.9367    0.0000 O   0  0
   15.4681  -12.5201    0.0000 C   0  0
   15.4750  -11.6967    0.0000 C   0  0
   14.7629  -11.2803    0.0000 C   0  0
   14.0448  -11.6894    0.0000 C   0  0
   14.0431  -12.5193    0.0000 C   0  0
   14.7556  -12.9320    0.0000 C   0  0
   13.3306  -11.2733    0.0000 C   0  0
   13.3338  -10.4468    0.0000 O   0  0
   12.6132  -11.6838    0.0000 N   0  0
   11.8991  -11.2677    0.0000 C   0  0
   11.1817  -11.6782    0.0000 C   0  0
   10.4668  -11.2624    0.0000 C   0  0
    9.7499  -11.6722    0.0000 C   0  0
    9.7462  -12.4996    0.0000 C   0  0
   10.4654  -12.9155    0.0000 C   0  0
   11.1794  -12.5033    0.0000 C   0  0
    9.0286  -12.9115    0.0000 F   0  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
5.2

><pIC50 value against TTDC00150>
7

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00150>
7

$$$$

  CDK    9/16/09,10:9

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.7607  -10.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713  -10.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500  -11.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500  -11.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647  -12.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841  -11.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841  -11.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -9.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343  -10.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854  -10.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893  -10.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -9.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635  -13.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483  -13.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777  -13.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766  -14.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908  -14.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -9.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983  -10.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -9.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -8.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -8.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -9.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288  -10.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356  -11.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544  -11.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575  -10.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -11.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802  -11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885  -11.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771  -10.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614   -9.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242  -11.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  1  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  2 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 27  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  2  0  0  0  0 
 17 18  1  0  0  0  0 
 29 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.44201185177509

><pIC50 value against TTDC00150>
6.0783135245164

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00150>
6.70996538863748

$$$$

          11280715232D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.2542   -3.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00150>
5.15490195998574

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
9

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.48148606012211

><pIC50 value against TTDC00150>
7.05551732784983

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7875   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
  7  8  2  0     0  0
 25 14  2  0     0  0
M  CHG  2   9   1  15  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    7.0660   -8.4871    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0660   -9.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7844   -9.7181    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4932   -9.3126    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4932   -8.4871    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7844   -8.0716    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0655   -7.6562    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0620   -6.8350    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3460   -8.0746    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6322   -7.6624    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7844  -10.5437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4989   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2192   -8.0661    0.0000 S   0  0  3  0  0  0           0  0  0
    9.9375   -8.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6308   -7.3420    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8128   -8.7886    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9373   -9.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6502   -9.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3668   -9.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3610   -8.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6429   -8.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0820   -9.7061    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0860  -10.5318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8012  -10.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5158  -11.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2259  -11.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0666  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3565  -10.5444    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6439  -10.9565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6434  -11.7832    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3621  -12.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0716  -11.7811    0.0000 C   0  0  0  0  0  0           0  0  0
 13 16  2  0     0  0
  7  9  1  0     0  0
 14 17  2  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
  9 10  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  3 11  1  0     0  0
 20 21  2  0     0  0
 21 14  1  0     0  0
  5  6  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  6 12  1  0     0  0
 24 25  3  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 11 27  1  0     0  0
  1  6  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  7  8  2  0     0  0
 29 30  2  0     0  0
 13 15  2  0     0  0
 30 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.8153085691824

><pIC50 value against TTDC00150>
5.16228533171509

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00150>
5.95860731484178

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -0.8250    0.8208    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4417   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    0.1083    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1500    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -0.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1500    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5750    0.9500    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
  9 25  1  6     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 36  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.16241156176449

><pIC50 value against TTDC00150>
8.46852108295774

$$$$

          11280714552D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    9.3750   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.9542    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9417   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0917   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -5.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8000   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.6500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5250   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17 23  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 14  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 33  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 35 39  2  0     0  0
 17 21  2  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.85387196432176

$$$$

  SciTegic11161115462D

 26 28  0  0  0  0            999 V2000
   -3.3929  -15.0461    0.0000 C   0  0
   -4.1091  -15.4576    0.0000 C   0  0
   -4.1108  -16.2790    0.0000 C   0  0
   -3.3981  -16.6952    0.0000 O   0  0
   -2.6819  -16.2837    0.0000 C   0  0
   -2.6785  -15.4561    0.0000 C   0  0
   -2.6785  -14.6335    0.0000 S   0  0
   -2.2662  -13.9189    0.0000 O   0  0
   -3.0912  -13.9191    0.0000 O   0  0
   -1.9639  -15.0458    0.0000 C   0  0
   -1.9651  -15.8732    0.0000 C   0  0
   -1.2503  -16.2860    0.0000 C   0  0
   -0.5338  -15.8727    0.0000 C   0  0
   -0.5367  -15.0422    0.0000 C   0  0
   -1.2521  -14.6330    0.0000 C   0  0
    0.1813  -16.2841    0.0000 O   0  0
   -4.1074  -14.6338    0.0000 C   0  0
   -4.1076  -13.8088    0.0000 O   0  0
   -4.8218  -15.0465    0.0000 N   0  0
   -5.5364  -14.6341    0.0000 O   0  0
    0.8951  -15.8704    0.0000 C   0  0
    1.6069  -16.2823    0.0000 C   0  0
    2.3202  -15.8693    0.0000 C   0  0
    2.3194  -15.0434    0.0000 N   0  0
    1.5992  -14.6322    0.0000 C   0  0
    0.8888  -15.0475    0.0000 C   0  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9

$$$$

          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
 22 12  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
 38 34  2  0     0  0
 18 19  2  0     0  0
 33 38  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280714452D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.7917   -3.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7917   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3667   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -6.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9375   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.5125    0.0000 C   0  0  0  0  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 18  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11 15  1  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18  3  1  0     0  0
 19  7  1  0     0  0
 20  4  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 16 11  2  0     0  0
 28 29  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.42021640338319

><pIC50 value against TTDC00150>
5.52

$$$$

  SciTegic07091215302D

 38 41  0  0  0  0            999 V2000
   13.6420  -18.4152    0.0000 C   0  0
   13.2295  -17.7007    0.0000 C   0  0
   12.4045  -17.7007    0.0000 C   0  0
   11.9919  -18.4152    0.0000 C   0  0
   12.4045  -19.1296    0.0000 C   0  0
   13.2295  -19.1296    0.0000 C   0  0
   14.4670  -18.4152    0.0000 O   0  0
   11.1669  -18.4152    0.0000 S   0  0
   10.3419  -18.4152    0.0000 N   0  0
    9.7586  -17.8318    0.0000 C   0  0  2  0  0  0
    8.9336  -17.8318    0.0000 C   0  0
   10.0743  -17.0696    0.0000 C   0  0
    9.5721  -16.4151    0.0000 O   0  0
   10.8922  -16.9619    0.0000 O   0  0
    8.5211  -18.5463    0.0000 C   0  0
    7.7006  -18.6325    0.0000 C   0  0
    7.5291  -19.4395    0.0000 C   0  0
    8.2436  -19.8520    0.0000 N   0  0
    8.8566  -19.3000    0.0000 C   0  0
    7.0875  -18.0805    0.0000 C   0  0
    6.3029  -18.3354    0.0000 C   0  0
    6.1313  -19.1424    0.0000 C   0  0
    6.7445  -19.6944    0.0000 C   0  0
    8.3298  -20.6725    0.0000 C   0  0
    7.7464  -21.2558    0.0000 C   0  0
    6.9495  -21.0423    0.0000 C   0  0
    6.3662  -21.6256    0.0000 C   0  0
    6.5797  -22.4225    0.0000 C   0  0
    7.3766  -22.6361    0.0000 C   0  0
    7.9600  -22.0527    0.0000 C   0  0
    5.9963  -23.0059    0.0000 O   0  0
    6.2099  -23.8028    0.0000 C   0  0
   11.1669  -17.5902    0.0000 O   0  0
   11.1669  -19.2402    0.0000 O   0  0
   14.8795  -17.7007    0.0000 C   0  0
   15.7045  -17.7007    0.0000 C   0  0
   16.5295  -17.7007    0.0000 C   0  0
   17.3545  -17.7007    0.0000 C   0  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  4  5  2  0
  1  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 19  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 17 16  2  0
 23 17  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
  8 33  2  0
  8 34  2  0
  7 35  1  0
 35 36  1  0
 36 37  3  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
5.84163750790475

><pIC50 value against TTDC00150>
5.34103515733556

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  SciTegic01161211252D

 45 49  0  0  0  0            999 V2000
    5.4923   -4.8054    0.0000 C   0  0
   -3.7958   -4.4417    0.0000 C   0  0
   -3.7958   -5.2667    0.0000 C   0  0
   -3.0838   -5.6750    0.0000 N   0  0
   -2.3718   -5.2667    0.0000 C   0  0
   -2.3718   -4.4417    0.0000 C   0  0
   -3.0838   -4.0250    0.0000 C   0  0
   -3.8115   -3.6173    0.0000 C   0  0
   -3.8229   -2.7924    0.0000 O   0  0
   -4.5201   -4.0397    0.0000 N   0  0
   -5.2403   -3.6371    0.0000 O   0  0
   -2.3750   -3.6083    0.0000 S   0  0
   -1.6573   -4.0152    0.0000 C   0  0
   -1.6547   -4.8386    0.0000 C   0  0
   -0.9378   -5.2454    0.0000 C   0  0
   -0.2256   -4.8273    0.0000 C   0  0
   -0.2348   -3.9980    0.0000 C   0  0
   -0.9522   -3.5950    0.0000 C   0  0
    0.4926   -5.2332    0.0000 N   0  0
    0.4972   -6.0593    0.0000 C   0  0
    1.2113   -6.4652    0.0000 C   0  0
    1.9244   -6.0497    0.0000 C   0  0
    1.9188   -5.2237    0.0000 C   0  0
    1.2001   -4.8133    0.0000 C   0  0
    2.6411   -6.4583    0.0000 C   0  0
    2.6455   -7.2833    0.0000 O   0  0
    3.3533   -6.0420    0.0000 N   0  0
   -2.7917   -2.8917    0.0000 O   0  0
   -1.9667   -2.8917    0.0000 O   0  0
    4.0678   -6.4558    0.0000 C   0  0
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    3.3448   -5.2213    0.0000 C   0  0
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    6.2048   -5.2210    0.0000 C   0  0
    6.9189   -4.8094    0.0000 C   0  0
    6.9197   -3.9835    0.0000 C   0  0
    6.2003   -3.5710    0.0000 C   0  0
    5.4891   -3.9849    0.0000 C   0  0
    6.2027   -6.0460    0.0000 C   0  0
    7.6331   -5.2225    0.0000 C   0  0
   -3.0838   -6.5000    0.0000 C   0  0
   -3.7983   -6.9125    0.0000 C   0  0
   -3.7983   -7.7375    0.0000 O   0  0
   -4.5128   -8.1500    0.0000 C   0  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 22 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 25 27  1  0
 13 14  2  0
 12 28  2  0
 12 29  2  0
 27 30  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 27 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
  2  3  1  0
 16 17  1  0
 33  1  1  0
  8  9  2  0
  1 35  2  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  7  1  0
 37 38  1  0
 16 19  1  0
 38 39  2  0
 39  1  1  0
 19 20  1  0
 35 40  1  0
  8 10  1  0
 36 41  1  0
  3  4  1  0
  4 42  1  0
 10 11  1  0
 42 43  1  0
  4  5  1  0
 43 44  1  0
  7 12  1  0
 44 45  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00150>
7.15490195998574

$$$$

          11280715352D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.60032627851896

><pIC50 value against TTDC00150>
6.47108329972234

$$$$

  SciTegic02131210002D

 32 33  0  0  0  0            999 V2000
   -1.8292   -9.2583    0.0000 O   0  0
   -2.2375   -8.5458    0.0000 S   0  0
   -2.6504   -9.2557    0.0000 O   0  0
   -3.6625   -8.5500    0.0000 C   0  0  1  0  0  0
   -2.9480   -8.1375    0.0000 N   0  0
   -2.9489   -7.3125    0.0000 C   0  0
   -4.3770   -8.1375    0.0000 C   0  0
   -3.6625   -9.3750    0.0000 C   0  0
   -4.3770   -7.3125    0.0000 O   0  0
   -5.0914   -8.5500    0.0000 N   0  0
   -5.8059   -8.1375    0.0000 O   0  0
   -1.5191   -8.1368    0.0000 C   0  0
   -0.8087   -8.5517    0.0000 C   0  0
   -0.8146   -6.9016    0.0000 C   0  0
   -1.5254   -7.3162    0.0000 C   0  0
   -0.0949   -7.3136    0.0000 C   0  0
   -0.0984   -8.1357    0.0000 C   0  0
    0.6107   -8.5479    0.0000 C   0  0
    1.3237   -8.1392    0.0000 C   0  0
    1.3232   -7.3140    0.0000 C   0  0
    0.6135   -6.9055    0.0000 C   0  0
   -2.2348   -6.8993    0.0000 C   0  0
   -2.2356   -6.0743    0.0000 C   0  0
   -1.5216   -5.6611    0.0000 C   0  0
   -2.9505   -5.6625    0.0000 C   0  0
   -4.3770   -9.7875    0.0000 C   0  0
   -2.9480   -9.7875    0.0000 C   0  0
    2.0373   -6.9008    0.0000 O   0  0
    2.7521   -7.3127    0.0000 C   0  0
    3.4662   -6.8995    0.0000 C   0  0
    4.1811   -7.3113    0.0000 C   0  0
    3.4654   -6.0745    0.0000 C   0  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
 14 15  2  0
 30 31  1  0
 15 12  1  0
 30 32  1  0
M  END

><pIC50 value against TTDC00104>
6.99139982823808

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
  8 22  1  6     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
  2  9  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDC00150>
5.87614835903291

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.4655  -13.7086    0.0000 C   0  0
   16.7493  -14.1201    0.0000 C   0  0
   16.7475  -14.9415    0.0000 C   0  0
   17.4602  -15.3577    0.0000 N   0  0
   18.1764  -14.9462    0.0000 C   0  0
   18.1799  -14.1186    0.0000 C   0  0
   18.1798  -13.2960    0.0000 S   0  0
   18.5922  -12.5814    0.0000 O   0  0
   17.7672  -12.5816    0.0000 O   0  0
   18.8944  -13.7083    0.0000 C   0  0
   18.8932  -14.5357    0.0000 C   0  0
   19.6081  -14.9485    0.0000 C   0  0
   20.3245  -14.5352    0.0000 C   0  0
   20.3216  -13.7047    0.0000 C   0  0
   19.6063  -13.2955    0.0000 C   0  0
   21.0396  -14.9466    0.0000 O   0  0
   16.7509  -13.2963    0.0000 C   0  0
   16.7507  -12.4713    0.0000 O   0  0
   16.0365  -13.7090    0.0000 N   0  0
   15.3219  -13.2966    0.0000 O   0  0
   21.7534  -14.5329    0.0000 C   0  0
   22.4652  -14.9448    0.0000 C   0  0
   22.4575  -13.2947    0.0000 C   0  0
   21.7472  -13.7100    0.0000 C   0  0
   23.1747  -13.7040    0.0000 C   0  0
   23.1814  -14.5279    0.0000 C   0  0
   23.8865  -13.2869    0.0000 C   0  0
   24.6036  -13.6947    0.0000 F   0  0
   23.8811  -12.4619    0.0000 F   0  0
   24.5958  -12.8667    0.0000 F   0  0
   17.4573  -16.1827    0.0000 C   0  0
   18.1703  -16.5977    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   -4.6750  -14.3875    0.0000 C   0  0
   -5.3917  -14.7958    0.0000 C   0  0
   -5.3963  -15.6161    0.0000 C   0  0
   -4.6861  -16.0342    0.0000 O   0  0
   -3.9694  -15.6259    0.0000 C   0  0
   -3.9630  -14.7994    0.0000 C   0  0
   -3.2431  -14.3875    0.0000 C   0  0
   -3.2443  -15.2148    0.0000 C   0  0
   -2.5294  -15.6277    0.0000 C   0  0
   -1.8130  -15.2144    0.0000 C   0  0
   -1.8159  -14.3838    0.0000 C   0  0
   -2.5312  -13.9747    0.0000 C   0  0
   -1.1002  -15.6295    0.0000 N   0  0
   -1.1009  -16.4555    0.0000 C   0  0
   -0.3899  -16.8667    0.0000 C   0  0
    0.3264  -16.4566    0.0000 N   0  0
    0.3271  -15.6307    0.0000 C   0  0
   -0.3885  -15.2148    0.0000 C   0  0
    1.0361  -16.8666    0.0000 C   0  0
    1.0329  -17.6927    0.0000 C   0  0
    1.7456  -18.1067    0.0000 C   0  0
    2.4620  -17.6958    0.0000 C   0  0
    2.4612  -16.8665    0.0000 C   0  0
    1.7479  -16.4562    0.0000 C   0  0
   -3.9577  -13.9751    0.0000 S   0  0
   -5.3866  -13.9755    0.0000 C   0  0
   -6.1074  -14.3881    0.0000 N   0  0
   -5.3868  -13.1505    0.0000 O   0  0
   -6.8178  -13.9758    0.0000 O   0  0
   -4.5458  -13.3875    0.0000 O   0  0
   -3.3750  -13.3875    0.0000 O   0  0
    3.1751  -16.4531    0.0000 C   0  0
    3.8901  -16.8646    0.0000 F   0  0
    3.1740  -15.6281    0.0000 F   0  0
    3.8875  -16.0333    0.0000 F   0  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
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 22 23  1  0
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 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
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 25  1  1  0
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 26 27  1  0
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 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 23 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.48148606012211

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -1.2052  -13.7368    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4901  -13.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -13.7368    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4901  -12.4982    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250  -14.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9400  -13.3239    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6551  -13.7368    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3645  -14.1454    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -14.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0711  -15.3738    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7807  -14.9637    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9309  -17.8463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1753  -17.5154    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8474  -18.6700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0404  -18.8448    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6278  -18.1303    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8046  -18.1315    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3931  -18.8464    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8108  -19.5615    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6327  -19.5568    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4631  -19.2202    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  9 10  1  0     0  0
  7 20  2  0     0  0
  2  3  1  0     0  0
  7 21  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
  3  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
 12 13  2  0     0  0
 25 26  1  0     0  0
 13  8  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  6  7  1  0     0  0
 17 28  1  0     0  0
  2  4  2  0     0  0
 28 29  1  0     0  0
 14 15  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
 33 32  1  0     0  0
 32 30  2  0     0  0
 16 17  2  0     0  0
 33 34  2  0     0  0
  8  9  2  0     0  0
 34 35  1  0     0  0
 17 18  1  0     0  0
 35 36  2  0     0  0
  3  5  1  6     0  0
 36 37  1  0     0  0
 18 19  2  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 19 14  1  0     0  0
 32 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00150>
8.35654732351381

$$$$

  SciTegic10191216022D

 33 35  0  0  0  0            999 V2000
   -3.6250  -12.3042    0.0000 C   0  0
   -3.6250  -13.1292    0.0000 C   0  0
   -2.9130  -13.5375    0.0000 C   0  0
   -2.2010  -13.1292    0.0000 N   0  0
   -2.2010  -12.3042    0.0000 C   0  0
   -2.9130  -11.8875    0.0000 C   0  0
   -3.6333  -11.4750    0.0000 C   0  0
   -3.6363  -10.6500    0.0000 O   0  0
   -4.3463  -11.8900    0.0000 N   0  0
   -2.2042  -11.4708    0.0000 C   0  0
   -1.3792  -11.4708    0.0000 S   0  0
   -0.5542  -11.4708    0.0000 C   0  0
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   -1.3792  -12.2958    0.0000 O   0  0
   -0.1435  -12.1876    0.0000 C   0  0
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    1.0940  -11.4730    0.0000 C   0  0
    0.6771  -10.7561    0.0000 C   0  0
   -0.1458  -10.7593    0.0000 C   0  0
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    2.3325  -12.1858    0.0000 C   0  0
    1.9209  -12.9008    0.0000 C   0  0
    1.5042  -13.6125    0.0000 C   0  0
    1.0873  -14.3244    0.0000 C   0  0
   -5.0623  -11.4801    0.0000 O   0  0
   -1.4871  -13.5427    0.0000 C   0  0
   -1.4883  -14.3677    0.0000 C   0  0
   -0.7720  -13.1312    0.0000 O   0  0
   -2.2044  -14.7775    0.0000 C   0  0
   -2.2059  -15.6017    0.0000 C   0  0
   -1.4915  -16.0161    0.0000 C   0  0
   -0.7741  -15.6002    0.0000 C   0  0
   -0.7761  -14.7773    0.0000 C   0  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 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
M  END

><pIC50 value against TTDC00104>
5.95467702121334

><pIC50 value against TTDC00150>
6.07572071393812

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00150>
6.09691001300806

$$$$

  SciTegic04301217312D

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

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.65757731917779

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

  SciTegic02131210002D

 26 27  0  0  0  0            999 V2000
   -1.1293   -8.8839    0.0000 O   0  0
   -1.5376   -8.1714    0.0000 S   0  0
   -1.9505   -8.8813    0.0000 O   0  0
   -2.9627   -8.1756    0.0000 C   0  0  1  0  0  0
   -2.2482   -7.7630    0.0000 N   0  0
   -2.2491   -6.9380    0.0000 C   0  0
   -3.6773   -7.7630    0.0000 C   0  0
   -2.9627   -9.0006    0.0000 C   0  0
   -3.6773   -6.9380    0.0000 O   0  0
   -4.3917   -8.1756    0.0000 N   0  0
   -5.1063   -7.7630    0.0000 O   0  0
   -0.8192   -7.7623    0.0000 C   0  0
   -0.1087   -8.1773    0.0000 C   0  0
   -0.1146   -6.5271    0.0000 C   0  0
   -0.8255   -6.9417    0.0000 C   0  0
   -1.5349   -6.5248    0.0000 C   0  0
   -1.5357   -5.6997    0.0000 C   0  0
   -0.8217   -5.2865    0.0000 C   0  0
   -2.2507   -5.2879    0.0000 C   0  0
   -3.6773   -9.4132    0.0000 C   0  0
   -2.2482   -9.4132    0.0000 C   0  0
    0.6063   -6.9381    0.0000 C   0  0
    0.6016   -7.7612    0.0000 C   0  0
    1.3831   -8.0201    0.0000 C   0  0
    1.8707   -7.3568    0.0000 C   0  0
    1.3906   -6.6882    0.0000 O   0  0
 13 23  1  0
  2  1  2  0
 22 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  6 16  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  1  0
  7 10  1  0
 17 19  1  0
  5  6  1  0
  8 20  1  0
 10 11  1  0
  8 21  1  0
 22 23  2  0
  5  2  1  0
  2 12  1  0
  4  7  1  0
 12 13  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

          11280714452D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.0542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.6750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28  9  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
6.57

$$$$

  CDK    9/16/09,10:9

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.2100  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -9.6149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -9.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993  -10.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993  -11.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140  -11.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334  -11.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334  -10.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -8.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836  -10.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385  -10.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -8.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129  -12.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976  -12.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271  -12.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7849  -10.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037  -10.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069   -9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -10.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -10.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378  -10.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   -9.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9107   -9.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735  -10.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
 17 20  1  0  0  0  0 
  3 10  1  0  0  0  0 
  2 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  2 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 34  1  0  0  0  0 
 33 29  1  0  0  0  0 
 14 16  1  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
  3  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 33  2  0  0  0  0 
 17 19  1  0  0  0  0 
 31 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.57283859707403

><pIC50 value against TTDC00150>
5.95467702121334

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 26 27  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

  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
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    3.6416   -2.3360    0.0000 O   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 13 14  1  0
 26 27  3  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
   -5.0665  -27.7693    0.0000 O   0  0
   -4.3494  -27.3568    0.0000 S   0  0
   -5.0651  -26.9421    0.0000 O   0  0
    6.1885  -25.7545    0.0000 N   0  0
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    5.4969  -26.9889    0.0000 C   0  0  2  0  0  0
    6.2047  -27.3842    0.0000 C   0  0
    7.3434  -27.1469    0.0000 C   0  0
    7.3247  -25.9812    0.0000 C   0  0
    6.8970  -26.9681    0.0000 C   0  0
    6.8880  -26.1619    0.0000 C   0  0
    4.7944  -27.4089    0.0000 C   0  0
    4.0775  -27.8162    0.0000 C   0  0
    5.4883  -27.8022    0.0000 O   0  0
    3.3604  -28.2240    0.0000 C   0  0
    2.6492  -27.8038    0.0000 C   0  0
    1.9327  -28.2109    0.0000 C   0  0
    1.9268  -29.0367    0.0000 C   0  0
    2.6435  -29.4536    0.0000 C   0  0
    3.3572  -29.0442    0.0000 C   0  0
    1.2095  -29.4459    0.0000 O   0  0
    0.4965  -29.0292    0.0000 C   0  0
    0.5034  -28.2057    0.0000 C   0  0
   -0.2088  -27.7892    0.0000 C   0  0
   -0.9271  -28.1984    0.0000 C   0  0
   -0.9288  -29.0284    0.0000 C   0  0
   -0.2161  -29.4413    0.0000 C   0  0
   -1.6414  -27.7822    0.0000 C   0  0
   -1.6382  -26.9556    0.0000 O   0  0
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   -3.0735  -27.7767    0.0000 C   0  0
   -3.0741  -26.9468    0.0000 C   0  0
   -3.8598  -26.6895    0.0000 C   0  0
   -3.8629  -28.0270    0.0000 C   0  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  9  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  3  2  2  0
 23 24  1  0
  6 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  3  0
 26 27  2  0
 27 22  1  0
  2  1  2  0
 25 28  1  0
  6 14  1  1
 28 29  2  0
  4  5  1  0
 28 30  1  0
 13 15  1  0
 30 31  1  0
 31 32  1  0
  5  6  1  0
 15 16  2  0
  6  7  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
 34 31  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.1

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
7.62

$$$$

          05080814032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.24641694110709

><pIC50 value against TTDC00150>
5.38510278396687

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

  SciTegic02131210002D

 29 31  0  0  0  0            999 V2000
   12.0516  -21.7947    0.0000 O   0  0
   11.6424  -21.0808    0.0000 S   0  0
   11.2288  -21.7920    0.0000 O   0  0
   10.2148  -21.0849    0.0000 C   0  0  1  0  0  0
   10.9306  -20.6717    0.0000 N   0  0
   10.9298  -19.8451    0.0000 C   0  0
    9.4990  -20.6717    0.0000 C   0  0
   10.2148  -21.9115    0.0000 C   0  0
    9.4990  -19.8451    0.0000 O   0  0
    8.7832  -21.0849    0.0000 N   0  0
    8.0674  -20.6717    0.0000 O   0  0
    9.4990  -22.3247    0.0000 C   0  0
   10.9306  -22.3247    0.0000 C   0  0
   12.3622  -20.6710    0.0000 C   0  0
   13.0739  -21.0866    0.0000 C   0  0
   13.0680  -19.4336    0.0000 C   0  0
   12.3558  -19.8489    0.0000 C   0  0
   13.7890  -19.8462    0.0000 C   0  0
   13.7855  -20.6699    0.0000 C   0  0
   14.4959  -21.0828    0.0000 C   0  0
   15.2102  -20.6735    0.0000 C   0  0
   15.2097  -19.8466    0.0000 C   0  0
   14.4988  -19.4374    0.0000 C   0  0
   11.3377  -19.1272    0.0000 C   0  0
   12.1646  -19.1242    0.0000 C   0  0
   12.5724  -18.4071    0.0000 C   0  0
   12.1546  -17.6939    0.0000 C   0  0
   11.3245  -17.7022    0.0000 C   0  0
   10.9204  -18.4199    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  2  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
  2 14  1  0
 27 28  1  0
  4  8  1  6
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00104>
6.1511952989482

><pIC50 value against TTDC00150>
7.55284196865778

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   -2.4333   -0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9583   -1.3792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3875   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4333   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  1  6  1  6     0  0
  7 14  2  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  7 15  1  0     0  0
 28 27  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
5.83268266525182

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDC00150>
7.02227639471115

$$$$

  SciTegic01161211212D

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    4.1917   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8542   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6667   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13 26  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 19  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
 31  7  2  0     0  0
 32 31  1  0     0  0
 33 32  2  0     0  0
 34 17  1  0     0  0
 35 17  2  0     0  0
 36 35  1  0     0  0
 37 34  2  0     0  0
 38 36  2  0     0  0
 21 33  1  0     0  0
 25 13  2  0     0  0
 38 37  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5667   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 14  1  0     0  0
 13  3  2  0     0  0
 14 22  1  0     0  0
 15  5  2  0     0  0
 16 12  2  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22 24  2  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 12  1  0     0  0
 25 22  1  0     0  0
 21  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic04021211102D

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00150>
8.02227639471115

$$$$

          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
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    1.6375    2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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  7  1  1  0     0  0
  8 16  2  0     0  0
  9 21  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13  9  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 16 18  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 24  1  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24 28  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 12  1  0     0  0
 28 29  2  0     0  0
 29 23  1  0     0  0
 30 22  2  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 33 10  2  0     0  0
 34 13  2  0     0  0
 35 16  1  0     0  0
 36 32  2  0     0  0
 37 32  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 40 37  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 30 28  1  0     0  0
 26 12  1  0     0  0
  6  4  1  0     0  0
  8 10  1  0     0  0
 41 42  2  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00150>
7.02227639471115

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00150>
6.10790539730952

$$$$

  SciTegic01161211273D

 37 40  0  0  0  0            999 V2000
   13.1225   -5.0412    0.0000 C   0  0
   12.2951   -5.0381    0.0000 C   0  0
   11.8806   -5.7520    0.0000 C   0  0
   12.2924   -6.4694    0.0000 C   0  0
   13.1229   -6.4684    0.0000 C   0  0
   13.5336   -5.7540    0.0000 C   0  0
   14.3586   -5.7534    0.0000 C   0  0
   14.7678   -6.4671    0.0000 C   0  0
   15.5921   -6.4669    0.0000 C   0  0
   16.0049   -5.7515    0.0000 C   0  0
   15.5874   -5.0350    0.0000 C   0  0
   14.7646   -5.0388    0.0000 C   0  0
   16.8299   -5.7499    0.0000 N   0  0
   17.2455   -6.4625    0.0000 C   0  0
   18.0705   -6.4590    0.0000 C   0  0
   16.8360   -7.1788    0.0000 O   0  0
   18.5589   -7.1202    0.0000 O   0  0
   18.5532   -5.7853    0.0000 C   0  0
   18.2940   -5.0021    0.0000 C   0  0
   19.3389   -6.0369    0.0000 C   0  0
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   20.0514   -7.2706    0.0000 C   0  0
   20.7641   -6.8579    0.0000 C   0  0
   20.7599   -6.0310    0.0000 C   0  0
   20.0470   -5.6248    0.0000 C   0  0
   20.0432   -4.7998    0.0000 N   0  0
   11.0556   -5.7500    0.0000 S   0  0
   11.0500   -4.9208    0.0000 O   0  0
   11.0677   -6.5746    0.0000 N   0  0
   10.3999   -7.0592    0.0000 C   0  0  2  0  0  0
   10.3993   -7.8842    0.0000 C   0  0
    9.6844   -8.2961    0.0000 C   0  0
   11.1134   -8.2973    0.0000 C   0  0
    9.6858   -6.6461    0.0000 C   0  0
    9.6865   -5.8211    0.0000 O   0  0
    8.9710   -7.0580    0.0000 O   0  0
   10.2292   -5.7417    0.0000 O   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 27 37  2  0
M  END

><pIC50 value against TTDC00104>
6.4907974776689

><pIC50 value against TTDC00150>
8.36653154442041

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.68

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
9

$$$$

  CDK    9/16/09,9:57

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4363  -23.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351  -24.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499  -25.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665  -24.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636  -23.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481  -23.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735  -23.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899  -23.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024  -23.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997  -22.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786  -22.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690  -22.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121  -22.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079  -21.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204  -20.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728  -21.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995  -20.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055  -19.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5369  -20.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455  -19.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287  -19.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106  -19.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706  -19.9499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9514  -21.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409  -22.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202  -25.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001  -25.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291  -25.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132  -24.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922  -26.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737  -26.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379  -26.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646  -27.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026  -26.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947  -27.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211  -26.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 11 12  2  0  0  0  0 
 16 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 21 25  1  0  0  0  0 
  5  7  1  0  0  0  0 
 20 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 16 19  1  0  0  0  0 
 32 36  1  6  0  0  0 
 18 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
 17 15  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDC00150>
8.74472749489669

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.51999305704285

><pIC50 value against TTDC00150>
6.75202673363819

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00150>
7.04095860767891

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00150>
8.3767507096021

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.5500   -3.5917    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5500   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500    0.5458    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.3875   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8 22  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 23  1  0     0  0
 13  3  1  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 33  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 26  1  0     0  0
 22  4  1  0     0  0
 23  9  1  0     0  0
 24  5  1  0     0  0
 25 28  2  0     0  0
 26 17  2  0     0  0
 27 16  1  0     0  0
 28 20  1  0     0  0
 29 19  2  0     0  0
 30 25  1  0     0  0
 31 12  1  0     0  0
 32 12  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 27 21  2  0     0  0
 29 25  1  0     0  0
 34 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
6.46344155742847

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00150>
6.52870828894106

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -6.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2667   -4.6542    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -4.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 15  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16 19  2  0     0  0
 17 12  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
  7 16  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.30102999566398

$$$$

          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 TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

          03140815512D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    5.5893   -8.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5893   -8.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3050   -9.3212    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0158   -8.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0158   -8.0857    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3050   -7.6669    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5844   -7.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5808   -6.4262    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8674   -7.6699    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1520   -7.2595    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3050  -10.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5914  -10.5621    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0188  -10.5621    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0188  -11.3843    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7370  -11.8028    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7370  -10.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4507  -10.5621    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0191   -7.2476    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7406   -7.6541    0.0000 S   0  0  3  0  0  0           0  0  0
    8.4586   -8.0656    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1502   -6.9396    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3415   -8.3720    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4586   -8.8904    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1710   -9.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8826   -8.8850    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8767   -8.0567    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1636   -7.6495    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5975   -9.2913    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6017  -10.1159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3212  -10.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0276  -10.9309    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7313  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
  6 18  1  0     0  0
  1  2  1  0     0  0
 18 19  1  0     0  0
  1  6  1  0     0  0
 19 20  1  0     0  0
  7  8  2  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 19 22  2  0     0  0
  7  9  1  0     0  0
 20 23  2  0     0  0
  3  4  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
  4  5  1  0     0  0
 25 26  1  0     0  0
  3 11  1  0     0  0
 26 27  2  0     0  0
 27 20  1  0     0  0
  5  6  1  0     0  0
 25 28  1  0     0  0
 11 12  2  0     0  0
 28 29  1  0     0  0
 11 13  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  3  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.66554624884907

><pIC50 value against TTDC00150>
6.11238269966426

$$$$

  SciTegic01161211243D

 40 43  0  0  0  0            999 V2000
   12.2558  -23.2412    0.0000 C   0  0
   11.4285  -23.2381    0.0000 C   0  0
   11.0140  -23.9520    0.0000 C   0  0
   11.4257  -24.6694    0.0000 C   0  0
   12.2562  -24.6684    0.0000 C   0  0
   12.6670  -23.9540    0.0000 C   0  0
   13.4920  -23.9534    0.0000 C   0  0
   13.9012  -24.6671    0.0000 C   0  0
   14.7254  -24.6669    0.0000 C   0  0
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   14.7208  -23.2350    0.0000 C   0  0
   13.8979  -23.2388    0.0000 C   0  0
   15.9632  -23.9499    0.0000 N   0  0
   16.3788  -24.6625    0.0000 C   0  0
   17.2038  -24.6590    0.0000 C   0  0
   15.9694  -25.3788    0.0000 O   0  0
   17.6923  -25.3202    0.0000 O   0  0
   17.6866  -23.9853    0.0000 C   0  0
   17.4274  -23.2021    0.0000 C   0  0
   18.4723  -24.2369    0.0000 C   0  0
   18.4724  -25.0607    0.0000 C   0  0
   19.1848  -25.4706    0.0000 C   0  0
   19.8974  -25.0579    0.0000 C   0  0
   19.8933  -24.2310    0.0000 C   0  0
   19.1804  -23.8248    0.0000 C   0  0
   10.1890  -23.9500    0.0000 S   0  0
   10.1833  -23.1208    0.0000 O   0  0
   10.2010  -24.7746    0.0000 N   0  0
    9.5333  -25.2592    0.0000 C   0  0  2  0  0  0
    9.5326  -26.0842    0.0000 C   0  0
    8.8178  -26.4961    0.0000 C   0  0
   10.2467  -26.4973    0.0000 C   0  0
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    8.8198  -24.0211    0.0000 O   0  0
    8.1043  -25.2580    0.0000 O   0  0
    9.3625  -23.9458    0.0000 O   0  0
   19.1766  -22.9998    0.0000 C   0  0
   19.8891  -22.5840    0.0000 C   0  0
   19.8854  -21.7590    0.0000 C   0  0
   20.5979  -21.3433    0.0000 O   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
 37 38  1  0
 15 17  1  0
 38 39  1  0
 18 15  2  0
 39 40  1  0
M  END

><pIC50 value against TTDC00104>
5.35556141053216

><pIC50 value against TTDC00150>
8.14874165128093

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDC00150>
7.35457773065091

$$$$

  SciTegic04021211102D

 38 43  0  0  0  0            999 V2000
    6.4784   -2.6201    0.0000 N   0  0
    5.7738   -3.0360    0.0000 C   0  0
    5.7870   -3.8545    0.0000 C   0  0  2  0  0  0
    6.4945   -4.2496    0.0000 C   0  0
    7.6331   -4.0124    0.0000 C   0  0
    7.6144   -2.8468    0.0000 C   0  0
    7.1868   -3.8336    0.0000 C   0  0
    7.1779   -3.0275    0.0000 C   0  0
    5.0845   -4.2745    0.0000 C   0  0
    4.3676   -4.6816    0.0000 C   0  0
    5.7782   -4.6675    0.0000 O   0  0
    3.6506   -5.0893    0.0000 C   0  0
    2.9395   -4.6692    0.0000 C   0  0
    2.2230   -5.0763    0.0000 C   0  0
    2.2171   -5.9020    0.0000 C   0  0
    2.9337   -6.3190    0.0000 C   0  0
    3.6473   -5.9096    0.0000 C   0  0
    1.4999   -6.3111    0.0000 O   0  0
    0.7870   -5.8945    0.0000 C   0  0
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   -0.6365   -5.0638    0.0000 C   0  0
   -0.6382   -5.8937    0.0000 C   0  0
    0.0746   -6.3065    0.0000 C   0  0
   -1.3507   -4.6476    0.0000 C   0  0
   -1.3474   -3.8211    0.0000 O   0  0
   -2.0681   -5.0582    0.0000 N   0  0
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   -2.7758   -3.8172    0.0000 C   0  0
   -3.4859   -3.4012    0.0000 C   0  0
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   -3.4964   -5.0562    0.0000 C   0  0
   -4.9187   -3.3892    0.0000 C   0  0
   -4.9124   -2.5623    0.0000 O   0  0
   -5.6381   -3.7971    0.0000 C   0  0
   -6.4654   -3.7920    0.0000 C   0  0
   -6.0575   -4.5113    0.0000 C   0  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 34 36  1  0
 37 36  1  0
 38 37  1  0
 36 38  1  0
 17 12  1  0
  1  8  1  0
M  END

><pIC50 value against TTDC00104>
5.2

><pIC50 value against TTDC00150>
7.6

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06048074738138

><pIC50 value against TTDC00150>
6.88605664769316

$$$$

  SciTegic04021211102D

 35 39  0  0  0  0            999 V2000
    4.9131  -16.4680    0.0000 N   0  0
    4.2085  -16.8839    0.0000 C   0  0
    4.2217  -17.7023    0.0000 C   0  0  2  0  0  0
    4.9293  -18.0974    0.0000 C   0  0
    6.0679  -17.8602    0.0000 C   0  0
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    3.5192  -18.1223    0.0000 C   0  0
    2.8024  -18.5294    0.0000 C   0  0
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    2.0820  -19.7574    0.0000 C   0  0
   -0.0653  -20.1589    0.0000 O   0  0
   -0.7782  -19.7423    0.0000 C   0  0
   -0.7713  -18.9189    0.0000 C   0  0
   -1.4835  -18.5024    0.0000 C   0  0
   -2.2016  -18.9116    0.0000 C   0  0
   -2.2033  -19.7415    0.0000 C   0  0
   -1.4907  -20.1543    0.0000 C   0  0
   -2.9159  -18.4955    0.0000 C   0  0
   -2.9126  -17.6689    0.0000 O   0  0
   -3.6333  -18.9060    0.0000 N   0  0
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   -5.0650  -18.9004    0.0000 C   0  0
   -5.8562  -18.6490    0.0000 C   0  0
   -6.3381  -19.3204    0.0000 C   0  0
   -5.8484  -19.9864    0.0000 N   0  0
   -5.0640  -19.7265    0.0000 O   0  0
   -7.1658  -19.3252    0.0000 C   0  0
   -3.6365  -19.7325    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 29 30  2  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 15 16  1  0
 31 34  1  0
  7  8  1  0
 27 35  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.1

$$$$

          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
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    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
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    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
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    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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 10  1  2  0     0  0
 11  1  2  0     0  0
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 13 20  1  0     0  0
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 15  3  1  0     0  0
 16  8  1  0     0  0
 17  4  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 19  1  0     0  0
  7 12  1  0     0  0
 21 13  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.2839966563652

><pIC50 value against TTDC00150>
8.88605664769316

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00150>
8.32790214206428

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

  CDK    9/16/09,10:9

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.3067   -8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -8.0147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -9.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108  -10.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -9.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -7.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -8.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -8.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -8.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -7.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096  -10.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943  -11.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238  -11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227  -12.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392  -10.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -7.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -6.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -6.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -6.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -6.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -6.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -8.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -9.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -7.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -8.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -9.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -8.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -7.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -7.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -9.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  1  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  2 12  2  0  0  0  0 
 22 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 27  1  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  2  0  0  0  0 
 16 18  1  0  0  0  0 
 29 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.90622821850127

><pIC50 value against TTDC00150>
6.38195190328791

$$$$

          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
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 20 28  2  0     0  0
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 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 29  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 34 32  2  0     0  0
 21 16  2  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

          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
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    6.2167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 15  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00150>
7.10237290870956

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9

$$$$

  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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    0.3827    1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
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 14 15  2  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
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 24 28  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          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
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    4.5917    0.6833    0.0000 O   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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   -2.0875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9125   -4.3125    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0792   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 29  1  0     0  0
 20  4  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  3 28  1  1     0  0
 29 32  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 33 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
   20.4836   -0.0722    0.0000 C   0  0
   20.8923   -0.7924    0.0000 C   0  0
   21.7137   -0.7957    0.0000 C   0  0
   22.1313   -0.0839    0.0000 N   0  0
   21.7213    0.6331    0.0000 C   0  0
   20.8936    0.6383    0.0000 C   0  0
   22.9562   -0.0884    0.0000 S   0  0
   23.3648   -0.8052    0.0000 C   0  0
   22.7384    0.7122    0.0000 O   0  0
   23.6646    0.3308    0.0000 O   0  0
   24.1898   -0.8097    0.0000 C   0  0  1  0  0  0
   23.7781   -1.5289    0.0000 N   0  0
   24.6062   -0.0975    0.0000 C   0  0
   25.4313   -0.1021    0.0000 C   0  0  1  0  0  0
   25.8476    0.6102    0.0000 C   0  0
   25.8398   -0.8188    0.0000 C   0  0
   26.6729    0.6029    0.0000 N   0  0
   27.0892    1.3142    0.0000 C   0  0
   26.6806    2.0320    0.0000 C   0  0
   25.8513    2.0339    0.0000 C   0  0
   25.4387    1.3219    0.0000 N   0  0
   27.0961    2.7447    0.0000 F   0  0
   24.8982   -1.2219    0.0000 C   0  0
   24.1933   -2.2419    0.0000 C   0  0
   22.9532   -1.5321    0.0000 O   0  0
   25.0183   -2.2388    0.0000 O   0  0
   19.6587   -0.0693    0.0000 C   0  0
   19.2487    0.6467    0.0000 C   0  0
   18.4238    0.6497    0.0000 C   0  0
   18.0168    1.3684    0.0000 C   0  0
   17.1926    1.3717    0.0000 C   0  0
   16.7767    0.6582    0.0000 C   0  0
   17.1910   -0.0601    0.0000 C   0  0
   18.0139   -0.0600    0.0000 C   0  0
   18.4338    2.0802    0.0000 Br  0  0
   15.9517    0.6600    0.0000 F   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDC00150>
5.63827216398241

$$$$

          11280715492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.86327943284359

><pIC50 value against TTDC00150>
8.67778070526608

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.09691001300806

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
10

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 26  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 33  1  0     0  0
 28 31  1  0     0  0
 29 18  1  0     0  0
 30 10  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 25  2  0     0  0
 36 24  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
 32 28  2  0     0  0
 27 13  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715142D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00150>


$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00150>
7.85698519974591

$$$$

          11280715162D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.6500    2.9833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6500    2.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8667    1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6125    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    3.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    2.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 19  1  0     0  0
 15 18  2  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 17  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  3  5  1  0     0  0
 11 15  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.36351210364663

><pIC50 value against TTDC00150>
5.97674754036629

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
9.27572413039921

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  SciTegic04021211102D

 37 41  0  0  0  0            999 V2000
   -5.3759    3.3558    0.0000 O   0  0
   -4.9587    2.6387    0.0000 S   0  0
   -4.5464    3.3585    0.0000 O   0  0
    6.4418    3.4069    0.0000 N   0  0
    5.7370    2.9909    0.0000 C   0  0
    5.7502    2.1724    0.0000 C   0  0  2  0  0  0
    6.4580    1.7772    0.0000 C   0  0
    7.5967    2.0144    0.0000 C   0  0
    7.5780    3.1802    0.0000 C   0  0
    7.1503    2.1933    0.0000 C   0  0
    7.1413    2.9994    0.0000 C   0  0
    5.0476    1.7524    0.0000 C   0  0
    4.3307    1.3451    0.0000 C   0  0
    5.7415    1.3592    0.0000 O   0  0
    3.6136    0.9373    0.0000 C   0  0
    2.9024    1.3575    0.0000 C   0  0
    2.1858    0.9504    0.0000 C   0  0
    2.1800    0.1246    0.0000 C   0  0
    2.8966   -0.2924    0.0000 C   0  0
    3.6104    0.1171    0.0000 C   0  0
    1.4627   -0.2846    0.0000 O   0  0
    0.7496    0.1321    0.0000 C   0  0
    0.7565    0.9556    0.0000 C   0  0
    0.0443    1.3721    0.0000 C   0  0
   -0.6740    0.9629    0.0000 C   0  0
   -0.6757    0.1328    0.0000 C   0  0
    0.0370   -0.2800    0.0000 C   0  0
   -1.3883    1.3791    0.0000 C   0  0
   -1.3852    2.2057    0.0000 O   0  0
   -2.1059    0.9685    0.0000 N   0  0
   -2.8201    1.3847    0.0000 C   0  0
   -2.8137    2.2097    0.0000 C   0  0
   -3.5239    2.6258    0.0000 C   0  0
   -4.2439    2.2187    0.0000 N   0  0
   -4.2491    1.3911    0.0000 C   0  0
   -3.5343    0.9704    0.0000 C   0  0
   -5.6763    2.2297    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  9  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  3  2  2  0
 23 24  1  0
  6 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  3  0
 26 27  2  0
 27 22  1  0
  2  1  2  0
 25 28  1  0
  6 14  1  1
 28 29  2  0
  4  5  1  0
 28 30  1  0
 13 15  1  0
 30 31  1  0
 31 32  1  0
  5  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34  2  1  0
 17 18  2  0
  2 37  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.3

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    0.6792   -0.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0917   -1.5625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8542   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 13  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  7  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 22  1  0     0  0
 21  4  2  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24  3  2  0     0  0
 25 17  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 16 13  1  0     0  0
 21 28  1  0     0  0
 23 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.63827216398241

><pIC50 value against TTDC00150>
5.65757731917779

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00150>
7.42021640338319

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
5.74714696902011

><pIC50 value against TTDC00150>
7.13667713987954

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.6375    0.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2250    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 15  1  0     0  0
 14  5  1  0     0  0
 15 18  2  0     0  0
 16  2  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21 14  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  2  0     0  0
 30 26  2  0     0  0
 31 28  1  0     0  0
 17 15  1  0     0  0
 27 31  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

  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 TTDC00104>
10

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00150>
8.74472749489669

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    5.1500   -5.9875    0.0000 C   0  0
    4.4333   -6.3958    0.0000 C   0  0
    4.4287   -7.2161    0.0000 C   0  0
    5.1389   -7.6342    0.0000 O   0  0
    5.8556   -7.2259    0.0000 C   0  0
    5.8620   -6.3994    0.0000 C   0  0
    6.5819   -5.9875    0.0000 C   0  0
    6.5807   -6.8148    0.0000 C   0  0
    7.2956   -7.2277    0.0000 C   0  0
    8.0120   -6.8144    0.0000 C   0  0
    8.0091   -5.9838    0.0000 C   0  0
    7.2938   -5.5747    0.0000 C   0  0
    8.7248   -7.2295    0.0000 N   0  0
    8.7241   -8.0555    0.0000 C   0  0
    9.4351   -8.4667    0.0000 C   0  0
   10.1514   -8.0566    0.0000 N   0  0
   10.1521   -7.2307    0.0000 C   0  0
    9.4365   -6.8148    0.0000 C   0  0
   10.8611   -8.4666    0.0000 C   0  0
   10.8579   -9.2927    0.0000 C   0  0
   11.5706   -9.7067    0.0000 C   0  0
   12.2870   -9.2958    0.0000 C   0  0
   12.2862   -8.4665    0.0000 C   0  0
   11.5729   -8.0562    0.0000 C   0  0
    5.8673   -5.5751    0.0000 S   0  0
    4.4384   -5.5755    0.0000 C   0  0
    3.7240   -5.9881    0.0000 N   0  0
    4.4382   -4.7505    0.0000 O   0  0
    3.0094   -5.5758    0.0000 O   0  0
    5.2792   -4.9875    0.0000 O   0  0
    6.4500   -4.9875    0.0000 O   0  0
   11.5724   -7.2312    0.0000 O   0  0
   12.2867   -6.8183    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
 13 18  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
6.43179827593301

><pIC50 value against TTDC00150>
6.88605664769316

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00150>
7.65757731917779

$$$$

  SciTegic08041117222D

 36 39  0  0  0  0            999 V2000
    6.3333    4.7708    0.0000 S   0  0
    6.7402    5.4948    0.0000 O   0  0
    5.9153    5.4846    0.0000 O   0  0
    5.6245    4.3542    0.0000 C   0  0
    4.9125    3.9375    0.0000 C   0  0
    4.9125    3.1125    0.0000 C   0  0
    5.6245    2.7042    0.0000 O   0  0
    6.3365    3.1125    0.0000 C   0  0
    6.3365    3.9375    0.0000 C   0  0
    4.9042    4.7667    0.0000 C   0  0
    7.0510    4.3694    0.0000 C   0  0
    7.0537    3.5406    0.0000 C   0  0
    7.7705    3.1338    0.0000 C   0  0
    8.4827    3.5519    0.0000 C   0  0
    8.4736    4.3855    0.0000 C   0  0
    7.7562    4.7908    0.0000 C   0  0
    9.2009    3.1460    0.0000 N   0  0
    4.9012    5.5917    0.0000 O   0  0
    4.1912    4.3567    0.0000 N   0  0
    3.4752    4.7634    0.0000 O   0  0
    9.2055    2.3199    0.0000 C   0  0
    9.9196    1.9140    0.0000 C   0  0
   10.6327    2.3295    0.0000 C   0  0
   10.6271    3.1555    0.0000 C   0  0
    9.9084    3.5659    0.0000 C   0  0
   11.3494    1.9209    0.0000 C   0  0
   11.3538    1.0959    0.0000 C   0  0
   12.0617    2.3372    0.0000 O   0  0
   10.6430    0.6832    0.0000 C   0  0
   10.6471   -0.1410    0.0000 C   0  0
   11.3643   -0.5505    0.0000 C   0  0
   12.0789   -0.1297    0.0000 C   0  0
   12.0713    0.6931    0.0000 C   0  0
   11.3698   -1.3755    0.0000 N   0  0
   10.6581   -1.7928    0.0000 C   0  0
   12.0870   -1.7832    0.0000 C   0  0
  9  4  1  0
 10 18  2  0
  1  3  2  0
 10 19  1  0
  4 10  1  0
 19 20  1  0
 17 21  1  0
  4  1  1  0
  1 11  1  0
  5  6  1  0
 11 12  2  0
 17 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  2  1  2  0
 23 26  1  0
 12 13  1  0
 26 27  1  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 27 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 27  1  0
 16 11  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 14 17  1  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
5.39794000867204

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
8.76955107862173

$$$$

          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
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  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 24  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

          11280715492D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -1.1375   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8667   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6125   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3750   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 26  2  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 18  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
  9 25  1  1     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 16  1  0     0  0
 37 36  1  0     0  0
 38 25  1  0     0  0
 39 25  1  0     0  0
 40 32  1  0     0  0
 19 27  1  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.85078088734462

><pIC50 value against TTDC00150>
8.10790539730952

$$$$

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.27572413039921

$$$$

  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
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    0.3409    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -3.5391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.4121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -3.8411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
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  2  7  1  0  0  0  0
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  6  7  2  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715482D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
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  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 36  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.60205999132796

><pIC50 value against TTDC00150>
8.42021640338319

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDC00150>
8

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.38721614328026

><pIC50 value against TTDC00150>
7.19382002601611

$$$$

  SciTegic01161211213D

 43 47  0  0  0  0            999 V2000
   -1.7233   -5.8203    0.0000 C   0  0
   -2.5507   -5.8173    0.0000 C   0  0
   -2.9652   -6.5312    0.0000 C   0  0
   -2.5535   -7.2486    0.0000 C   0  0
   -1.7229   -7.2476    0.0000 C   0  0
   -1.3122   -6.5331    0.0000 C   0  0
   -0.4872   -6.5325    0.0000 C   0  0
   -0.0780   -7.2463    0.0000 C   0  0
    0.7462   -7.2460    0.0000 C   0  0
    1.1591   -6.5307    0.0000 C   0  0
    0.7416   -5.8142    0.0000 C   0  0
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    4.4931   -6.8161    0.0000 C   0  0
    4.4933   -7.6398    0.0000 C   0  0
    5.2056   -8.0498    0.0000 C   0  0
    5.9183   -7.6371    0.0000 C   0  0
    5.9141   -6.8102    0.0000 C   0  0
    5.2012   -6.4040    0.0000 C   0  0
    5.1974   -5.5790    0.0000 O   0  0
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   -4.4459   -7.8384    0.0000 C   0  0  2  0  0  0
   -4.4466   -8.6634    0.0000 C   0  0
   -5.1614   -9.0753    0.0000 C   0  0
   -3.7325   -9.0765    0.0000 C   0  0
   -5.1600   -7.4253    0.0000 C   0  0
   -5.1593   -6.6003    0.0000 O   0  0
   -5.8748   -7.8372    0.0000 O   0  0
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    7.3365   -5.1614    0.0000 C   0  0
    7.3332   -4.3355    0.0000 C   0  0
    6.6118   -3.9265    0.0000 C   0  0
    5.9027   -4.3439    0.0000 C   0  0
   -4.6167   -6.5250    0.0000 O   0  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 37 38  2  0
 15 17  1  0
 38 39  1  0
 18 15  2  0
 39 40  2  0
  8  9  1  0
 40 41  1  0
 18 19  1  0
 41 42  2  0
 42 37  1  0
  4  5  1  0
 27 43  2  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00150>
7.72124639904717

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

  SciTegic04301217312D

 65 70  0  0  0  0            999 V2000
    1.0091   -6.6495    0.0000 N   0  0
    1.4375   -7.3686    0.0000 C   0  0
    2.2712   -7.3586    0.0000 C   0  0
    2.6829   -8.0735    0.0000 O   0  0
    3.5124   -8.0718    0.0000 C   0  0
    3.9243   -8.7869    0.0000 C   0  0
    4.7537   -8.7852    0.0000 O   0  0
    5.1697   -9.5001    0.0000 C   0  0
    5.9991   -9.4984    0.0000 C   0  0
    6.4109  -10.2134    0.0000 O   0  0
    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
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   13.4749   -1.4173    0.0000 F   0  0
   -0.2298   -4.5026    0.0000 C   0  0
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   -0.8219   -5.0892    0.0000 C   0  0
   -1.6014   -4.8725    0.0000 C   0  0
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   -1.2017   -6.4640    0.0000 C   0  0
   -0.6134   -5.8849    0.0000 C   0  0
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   -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
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 31 32  1  0
 32 33  2  0
 33 34  1  0
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  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
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 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
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 26 27  1  0
 27 28  1  0
 40 65  1  0
 62 63  1  0
 63  1  1  0
  1 64  1  0
 64 65  1  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDC00150>
6.21824462534753

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDC00150>
6.69897000433602

$$$$

  SciTegic02131210002D

 29 30  0  0  0  0            999 V2000
   -1.6751  -24.3143    0.0000 O   0  0
   -2.0835  -23.6018    0.0000 S   0  0
   -2.4964  -24.3117    0.0000 O   0  0
   -3.5086  -23.6060    0.0000 C   0  0  1  0  0  0
   -2.7941  -23.1934    0.0000 N   0  0
   -2.7949  -22.3684    0.0000 C   0  0
   -4.2231  -23.1934    0.0000 C   0  0
   -3.5086  -24.4310    0.0000 C   0  0
   -4.2231  -22.3684    0.0000 O   0  0
   -4.9377  -23.6060    0.0000 N   0  0
   -5.6521  -23.1934    0.0000 O   0  0
   -1.3650  -23.1927    0.0000 C   0  0
   -0.6546  -23.6076    0.0000 C   0  0
   -0.6604  -21.9574    0.0000 C   0  0
   -1.3714  -22.3720    0.0000 C   0  0
    0.0593  -22.3695    0.0000 C   0  0
    0.0558  -23.1915    0.0000 C   0  0
    0.7650  -23.6039    0.0000 C   0  0
    1.4780  -23.1951    0.0000 C   0  0
    1.4775  -22.3699    0.0000 C   0  0
    0.7678  -21.9613    0.0000 C   0  0
   -2.0808  -21.9551    0.0000 C   0  0
   -2.0817  -21.1301    0.0000 C   0  0
   -1.3675  -20.7167    0.0000 C   0  0
   -2.7965  -20.7182    0.0000 C   0  0
   -4.2231  -24.8436    0.0000 C   0  0
   -2.7941  -24.8436    0.0000 C   0  0
    2.1920  -23.6086    0.0000 O   0  0
    2.9070  -23.1969    0.0000 C   0  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 19 28  1  0
 16 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
5.35951856302958

><pIC50 value against TTDC00150>
6.31875876262441

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   13.7302   -9.0256    0.0000 O   0  0
   13.3217   -8.3131    0.0000 S   0  0
   12.9089   -9.0230    0.0000 O   0  0
   11.8966   -8.3173    0.0000 C   0  0  1  0  0  0
   12.6112   -7.9048    0.0000 N   0  0
   12.6104   -7.0797    0.0000 C   0  0
   11.1822   -7.9048    0.0000 C   0  0
   11.8966   -9.1423    0.0000 C   0  0
   11.1822   -7.0797    0.0000 O   0  0
   10.4676   -8.3173    0.0000 N   0  0
    9.7531   -7.9048    0.0000 O   0  0
   14.0402   -7.9041    0.0000 C   0  0
   14.7506   -8.3189    0.0000 C   0  0
   14.7447   -6.6688    0.0000 C   0  0
   14.0339   -7.0833    0.0000 C   0  0
   15.4645   -7.0808    0.0000 C   0  0
   15.4610   -7.9029    0.0000 C   0  0
   16.1701   -8.3152    0.0000 O   0  0
   16.8832   -7.9065    0.0000 C   0  0
   16.8827   -7.0812    0.0000 C   0  0
   16.1730   -6.6727    0.0000 O   0  0
   13.3244   -6.6665    0.0000 C   0  0
   13.3236   -5.8414    0.0000 C   0  0
   14.0378   -5.4281    0.0000 C   0  0
   12.6087   -5.4296    0.0000 C   0  0
   11.1822   -9.5549    0.0000 C   0  0
   12.6112   -9.5549    0.0000 C   0  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  2  0
  3  2  2  0
 17 18  1  0
  7 10  1  0
 18 19  1  0
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 19 20  1  0
 10 11  1  0
 20 21  1  0
 21 16  1  0
  5  2  1  0
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 22 23  1  0
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 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
10.301029995664

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
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 TTDC00104>
6.76955107862173

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00150>
7

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00150>
6.22184874961636

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.38721614328026

><pIC50 value against TTDC00150>
8.42021640338319

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.9792    0.8833    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5417    0.8708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 22  2  0     0  0
 17 14  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
8.01322826573375

><pIC50 value against TTDC00150>
7.60205999132796

$$$$

          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
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    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
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 24  8  1  0     0  0
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 29 31  2  0     0  0
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 37 36  2  0     0  0
 27 10  1  0     0  0
  6  4  1  0     0  0
 29 14  1  0     0  0
  9 12  1  0     0  0
 39 42  1  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00104>
6.93554201077308

><pIC50 value against TTDC00150>
6.44855000202713

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.13667713987954

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.8292   -7.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2625   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -7.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  8  1  0     0  0
 15 21  2  0     0  0
 16 26  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23  9  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 19  1  0     0  0
 28 14  1  0     0  0
 29 27  1  0     0  0
 30 27  2  0     0  0
 31 33  1  0     0  0
 32  9  2  0     0  0
 33 34  2  0     0  0
 34 21  1  0     0  0
 35 23  1  0     0  0
 36 23  2  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  7 31  2  0     0  0
 25 16  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.4089353929735

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.94309514866353

><pIC50 value against TTDC00150>
8.2518119729938

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00150>
6.84

$$$$

  SciTegic10191216002D

 37 39  0  0  0  0            999 V2000
    4.4917  -17.3625    0.0000 C   0  0
    4.4917  -18.1875    0.0000 C   0  0
    5.2037  -18.5958    0.0000 C   0  0
    5.9157  -18.1875    0.0000 N   0  0
    5.9157  -17.3625    0.0000 C   0  0
    5.2037  -16.9458    0.0000 C   0  0
    4.4833  -16.5333    0.0000 C   0  0
    4.4804  -15.7083    0.0000 O   0  0
    3.7703  -16.9484    0.0000 N   0  0
    5.9125  -16.5292    0.0000 C   0  0
    6.7375  -16.5292    0.0000 S   0  0
    7.5625  -16.5292    0.0000 C   0  0
    6.7375  -15.7042    0.0000 O   0  0
    6.7375  -17.3542    0.0000 O   0  0
    7.9731  -17.2460    0.0000 C   0  0
    8.7974  -17.2463    0.0000 C   0  0
    9.2107  -16.5313    0.0000 C   0  0
    8.7938  -15.8145    0.0000 C   0  0
    7.9709  -15.8176    0.0000 C   0  0
   10.0357  -16.5302    0.0000 O   0  0
   10.4491  -17.2441    0.0000 C   0  0
   10.0376  -17.9591    0.0000 C   0  0
    9.6208  -18.6708    0.0000 C   0  0
    9.2039  -19.3828    0.0000 C   0  0
    3.0544  -16.5384    0.0000 O   0  0
    6.6296  -18.6010    0.0000 C   0  0
    6.6284  -19.4260    0.0000 C   0  0
    7.3446  -18.1896    0.0000 O   0  0
    5.9123  -19.8358    0.0000 C   0  0
    5.9107  -20.6600    0.0000 C   0  0
    6.6251  -21.0744    0.0000 C   0  0
    7.3426  -20.6585    0.0000 C   0  0
    7.3406  -19.8356    0.0000 C   0  0
    6.6250  -21.8994    0.0000 C   0  0
    5.9105  -22.3118    0.0000 O   0  0
    5.1961  -21.8992    0.0000 C   0  0
    4.4816  -22.3116    0.0000 C   0  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 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  2  0
 31 34  1  0
 16 17  2  0
 34 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00104>
6.0268721464003

><pIC50 value against TTDC00150>
6.32790214206428

$$$$

  SciTegic11081110012D

 33 35  0  0  0  0            999 V2000
   18.8790  -10.7251    0.0000 S   0  0
   18.8859   -9.9041    0.0000 O   0  0
   18.1715  -10.3087    0.0000 O   0  0
   25.8839  -11.4777    0.0000 S   0  0
   25.8784  -12.3028    0.0000 O   0  0
   26.5963  -11.8969    0.0000 O   0  0
   27.1241  -10.7706    0.0000 C   0  0
   26.7067  -11.4829    0.0000 C   0  0
   27.1091  -12.1986    0.0000 C   0  0
   27.9345  -12.2082    0.0000 O   0  0
   28.3560  -11.4959    0.0000 C   0  0
   27.9479  -10.7740    0.0000 C   0  0
   23.8252  -10.7516    0.0000 C   0  0
   23.4106  -11.4648    0.0000 C   0  0
   23.8151  -12.1786    0.0000 C   0  0
   24.6399  -12.1854    0.0000 C   0  0
   25.0587  -11.4722    0.0000 N   0  0
   24.6485  -10.7522    0.0000 C   0  0
   26.2989  -10.7652    0.0000 C   0  0
   27.5434  -10.0582    0.0000 N   0  0
   28.3685  -10.0636    0.0000 O   0  0
   27.1335   -9.3445    0.0000 C   0  0
   27.5527   -8.6321    0.0000 O   0  0
   22.5854  -11.4602    0.0000 C   0  0
   22.1748  -10.7428    0.0000 C   0  0
   21.3496  -10.7382    0.0000 C   0  0
   20.9428  -10.0234    0.0000 C   0  0
   20.1264  -10.0185    0.0000 C   0  0
   19.7000  -10.7319    0.0000 C   0  0
   20.1142  -11.4517    0.0000 C   0  0
   20.9371  -11.4531    0.0000 C   0  0
   21.3462  -12.1690    0.0000 C   0  0
   18.4626  -11.4326    0.0000 C   0  0
 16 17  1  0
 17 18  1  0
 17  4  1  0
  7 12  1  0
  4 19  1  0
 19  7  1  0
  8  9  1  0
  7 20  1  0
  9 10  1  0
 20 21  1  0
 10 11  1  0
 20 22  1  0
 11 12  1  0
 22 23  2  0
 13 14  1  0
 14 24  1  0
  5  4  2  0
 24 25  1  0
  4  6  2  0
 25 26  1  0
 26 27  2  0
  2  1  2  0
 27 28  1  0
  1  3  2  0
 28 29  2  0
  7  8  1  0
 29 30  1  0
 13 18  1  0
 30 31  2  0
 31 26  1  0
 14 15  1  0
 31 32  1  0
 29  1  1  0
 15 16  1  0
  1 33  1  0
M  END

><pIC50 value against TTDC00104>
5.48148606012211

><pIC50 value against TTDC00150>
5.76955107862173

$$$$

          05140812122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.14266750356873

><pIC50 value against TTDC00150>
8.16115090926274

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9986  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974  -13.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122  -13.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4287  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -12.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104  -11.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080  -11.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4212  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875  -10.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042  -11.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348  -11.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475  -10.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8455   -9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -9.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150   -9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2840  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696  -12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551  -11.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698  -13.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407  -12.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569   -9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734   -9.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856   -9.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9825   -8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2612   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   -8.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDC00150>
7.20760831050175

$$$$

          11280715132D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

          02060813472D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.7936   -6.0838    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7936   -6.9149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5094   -7.3282    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2297   -6.9149    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2297   -6.0838    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5094   -5.6661    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7890   -5.2528    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0745   -5.6680    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7868   -4.4263    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3575   -5.2568    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2170   -5.2482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9367   -5.6544    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6450   -6.0655    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3473   -4.9371    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5329   -6.3755    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6404   -6.8854    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3477   -7.2964    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0588   -6.8886    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0581   -6.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3502   -5.6581    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7741   -7.3025    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4903   -6.8900    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2057   -7.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9152   -7.7139    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6268   -8.1271    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5083   -8.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7882   -8.5627    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7868   -9.3884    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5025   -9.8036    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2212   -9.3868    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2191   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 28 29  2  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
 31 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.68655462957359

><pIC50 value against TTDC00150>
5.6903698325741

$$$$

          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
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    3.8167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1167    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  8  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 29  1  0     0  0
 20  4  1  0     0  0
 21  8  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
  3 28  1  1     0  0
 29 33  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  9 15  1  0     0  0
 22 24  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
8.39794000867204

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   -4.1917  -20.1708    0.0000 C   0  0
   -4.9083  -20.5792    0.0000 C   0  0
   -4.9130  -21.3994    0.0000 C   0  0
   -4.2027  -21.8176    0.0000 O   0  0
   -3.4861  -21.4092    0.0000 C   0  0
   -3.4797  -20.5828    0.0000 C   0  0
   -2.7598  -20.1708    0.0000 C   0  0
   -2.7609  -20.9982    0.0000 C   0  0
   -2.0461  -21.4110    0.0000 C   0  0
   -1.3297  -20.9977    0.0000 C   0  0
   -1.3325  -20.1672    0.0000 C   0  0
   -2.0479  -19.7580    0.0000 C   0  0
   -0.6169  -21.4128    0.0000 N   0  0
   -0.6176  -22.2388    0.0000 C   0  0
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    0.8097  -22.2400    0.0000 C   0  0
    0.8104  -21.4140    0.0000 C   0  0
    0.0948  -20.9982    0.0000 C   0  0
    1.5194  -22.6500    0.0000 C   0  0
    1.5162  -23.4761    0.0000 C   0  0
    2.2290  -23.8901    0.0000 C   0  0
    2.9453  -23.4791    0.0000 C   0  0
    2.9445  -22.6498    0.0000 C   0  0
    2.2312  -22.2396    0.0000 C   0  0
   -3.4743  -19.7585    0.0000 S   0  0
   -4.9033  -19.7588    0.0000 C   0  0
   -5.6176  -20.1715    0.0000 N   0  0
   -4.9035  -18.9338    0.0000 O   0  0
   -6.3344  -19.7592    0.0000 O   0  0
   -4.0625  -19.1708    0.0000 O   0  0
   -2.8917  -19.1708    0.0000 O   0  0
    2.2308  -21.4146    0.0000 O   0  0
    2.9450  -21.0017    0.0000 C   0  0
    2.2267  -24.7151    0.0000 O   0  0
    1.5112  -25.1256    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
  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
 14 15  1  0
 21 34  1  0
 15 16  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
6.09691001300806

><pIC50 value against TTDC00150>
7.94309514866353

$$$$

  SciTegic01161211242D

 25 26  0  0  0  0            999 V2000
    2.2111    0.1709    0.0000 C   0  0
    2.2099   -0.6565    0.0000 C   0  0
    2.9247   -1.0694    0.0000 C   0  0
    3.6412   -0.6560    0.0000 C   0  0
    3.6383    0.1745    0.0000 C   0  0
    2.9229    0.5836    0.0000 C   0  0
    2.9205    1.4086    0.0000 S   0  0
    3.3124    2.1364    0.0000 N   0  0
    4.1371    2.1594    0.0000 C   0  0
    4.5693    1.4567    0.0000 C   0  0
    4.1769    0.7310    0.0000 O   0  0
    5.3940    1.4797    0.0000 N   0  0
    5.8263    0.7770    0.0000 O   0  0
    2.8801    2.8391    0.0000 C   0  0
    3.2725    3.5648    0.0000 C   0  0
    2.8403    4.2742    0.0000 C   0  0
    4.0972    3.5878    0.0000 C   0  0
    2.2000    1.0042    0.0000 O   0  0
    2.2000    1.8250    0.0000 O   0  0
    2.9264   -1.8922    0.0000 C   0  0
    2.2102   -2.3039    0.0000 C   0  0
    2.2097   -3.1281    0.0000 C   0  0
    2.9246   -3.5416    0.0000 C   0  0
    3.6415   -3.1249    0.0000 C   0  0
    3.6385   -2.3020    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
  3 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
8.0268721464003

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.3167   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125   -5.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 21  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 31  1  0     0  0
 15 24  2  0     0  0
  5 13  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.48148606012211

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  SciTegic02131210002D

 28 29  0  0  0  0            999 V2000
   12.8967  -14.7843    0.0000 O   0  0
   12.4884  -14.0718    0.0000 S   0  0
   12.0754  -14.7817    0.0000 O   0  0
   11.0633  -14.0760    0.0000 C   0  0  1  0  0  0
   11.7778  -13.6635    0.0000 N   0  0
   11.7769  -12.8384    0.0000 C   0  0
   10.3487  -13.6635    0.0000 C   0  0
   11.0633  -14.9010    0.0000 C   0  0
   10.3487  -12.8384    0.0000 O   0  0
    9.6343  -14.0760    0.0000 N   0  0
    8.9197  -13.6635    0.0000 O   0  0
   13.2068  -13.6628    0.0000 C   0  0
   13.9173  -14.0777    0.0000 C   0  0
   13.9114  -12.4275    0.0000 C   0  0
   13.2005  -12.8421    0.0000 C   0  0
   14.6311  -12.8395    0.0000 C   0  0
   14.6276  -13.6617    0.0000 C   0  0
   15.3368  -14.0739    0.0000 C   0  0
   16.0498  -13.6652    0.0000 C   0  0
   16.0493  -12.8399    0.0000 C   0  0
   15.3396  -12.4314    0.0000 C   0  0
   12.4911  -12.4252    0.0000 C   0  0
   12.4903  -11.6001    0.0000 C   0  0
   13.2043  -11.1869    0.0000 C   0  0
   11.7753  -11.1883    0.0000 C   0  0
   10.3487  -15.3136    0.0000 C   0  0
   10.3487  -16.1386    0.0000 C   0  0
    9.6343  -14.9010    0.0000 C   0  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
 26 27  1  0
  2  1  2  0
 26 28  1  0
M  END

><pIC50 value against TTDC00104>
6.89279003035213

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

  SciTegic08041117222D

 32 34  0  0  0  0            999 V2000
    9.9958   -9.0500    0.0000 S   0  0
   10.4027   -8.3323    0.0000 O   0  0
    9.5778   -8.3388    0.0000 O   0  0
    9.2870   -9.4667    0.0000 C   0  0
    8.5750   -9.8833    0.0000 C   0  0
    8.5750  -10.7083    0.0000 C   0  0
    9.2870  -11.1167    0.0000 O   0  0
    9.9990  -10.7083    0.0000 C   0  0
    9.9990   -9.8833    0.0000 C   0  0
    8.5667   -9.0542    0.0000 C   0  0
   10.7135   -9.4569    0.0000 C   0  0
   10.7162  -10.2803    0.0000 C   0  0
   11.4330  -10.6871    0.0000 C   0  0
   12.1452  -10.2689    0.0000 C   0  0
   12.1361   -9.4397    0.0000 C   0  0
   11.4187   -9.0366    0.0000 C   0  0
    8.5637   -8.2292    0.0000 O   0  0
    7.8537   -9.4692    0.0000 N   0  0
    7.1377   -9.0592    0.0000 O   0  0
   12.8634  -10.6749    0.0000 O   0  0
   13.5741  -10.2558    0.0000 C   0  0
   14.2923  -10.6618    0.0000 C   0  0
   15.0030  -10.2428    0.0000 C   0  0
   15.7212  -10.6487    0.0000 N   0  0
   16.4319  -10.2297    0.0000 C   0  0
   17.1501  -10.6356    0.0000 C   0  0
   16.4243   -9.4047    0.0000 O   0  0
   17.1548  -11.4594    0.0000 C   0  0
   17.8721  -11.8653    0.0000 C   0  0
   18.5838  -11.4462    0.0000 C   0  0
   18.5735  -10.6170    0.0000 C   0  0
   17.8556  -10.2148    0.0000 C   0  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
 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  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDC00104>
6.18708664335714

><pIC50 value against TTDC00150>
8.08618614761628

$$$$

  CDK    9/16/09,10:9

 41 45  0  0  0  0  0  0  0  0999 V2000
   -0.7478   -5.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -5.4776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -7.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -5.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -6.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -4.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -8.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -8.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -8.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677  -10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659  -10.8534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026  -10.0268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -5.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -3.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -3.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -6.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -6.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -6.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -6.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0  0  0  0 
  3 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
  2 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  6 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  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 
  8  1  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 36  1  0  0  0  0 
 35 31  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 36 37  2  0  0  0  0 
  3  9  2  0  0  0  0 
 37 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  2  0  0  0  0 
  1  3  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 35  2  0  0  0  0 
 19 20  2  0  0  0  0 
 33 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDC00150>
7.09691001300806

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.06048074738138

><pIC50 value against TTDC00150>
8.27572413039921

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
    6.3821   -6.8045    0.0000 C   0  0
    5.6659   -7.2159    0.0000 C   0  0
    5.6642   -8.0373    0.0000 C   0  0
    6.3769   -8.4535    0.0000 O   0  0
    7.0931   -8.0421    0.0000 C   0  0
    7.0965   -7.2144    0.0000 C   0  0
    7.0965   -6.3918    0.0000 S   0  0
    7.5088   -5.6772    0.0000 O   0  0
    6.6838   -5.6774    0.0000 O   0  0
    7.8111   -6.8041    0.0000 C   0  0
    7.8099   -7.6315    0.0000 C   0  0
    8.5247   -8.0444    0.0000 C   0  0
    9.2412   -7.6310    0.0000 C   0  0
    9.2383   -6.8005    0.0000 C   0  0
    8.5229   -6.3914    0.0000 C   0  0
    9.9563   -8.0424    0.0000 O   0  0
    5.6676   -6.3921    0.0000 C   0  0
    5.6674   -5.5671    0.0000 O   0  0
    4.9532   -6.8048    0.0000 N   0  0
    4.2386   -6.3925    0.0000 O   0  0
   10.6701   -7.6288    0.0000 C   0  0
   11.3819   -8.0406    0.0000 C   0  0
   12.0952   -7.6277    0.0000 C   0  0
   12.0944   -6.8018    0.0000 C   0  0
   11.3742   -6.3906    0.0000 C   0  0
   10.6638   -6.8059    0.0000 C   0  0
   12.8101   -8.0394    0.0000 C   0  0
   12.8110   -8.8644    0.0000 F   0  0
   13.5241   -7.6261    0.0000 F   0  0
   13.5208   -8.4500    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

  SciTegic01161211243D

 40 43  0  0  0  0            999 V2000
   -1.1525  -23.9245    0.0000 C   0  0
   -1.9799  -23.9215    0.0000 C   0  0
   -2.3944  -24.6354    0.0000 C   0  0
   -1.9826  -25.3527    0.0000 C   0  0
   -1.1521  -25.3517    0.0000 C   0  0
   -0.7414  -24.6373    0.0000 C   0  0
    0.0836  -24.6367    0.0000 C   0  0
    0.4928  -25.3504    0.0000 C   0  0
    1.3171  -25.3502    0.0000 C   0  0
    1.7299  -24.6349    0.0000 C   0  0
    1.3124  -23.9183    0.0000 C   0  0
    0.4896  -23.9221    0.0000 C   0  0
    2.5549  -24.6332    0.0000 N   0  0
    2.9705  -25.3459    0.0000 C   0  0
    3.7955  -25.3423    0.0000 C   0  0
    2.5610  -26.0621    0.0000 O   0  0
    4.2839  -26.0036    0.0000 O   0  0
    4.2782  -24.6686    0.0000 C   0  0
    5.0639  -24.9202    0.0000 C   0  0
    5.0641  -25.7440    0.0000 C   0  0
    5.7764  -26.1539    0.0000 C   0  0
    6.4891  -25.7413    0.0000 C   0  0
    6.4849  -24.9143    0.0000 C   0  0
    5.7720  -24.5081    0.0000 C   0  0
   -3.2194  -24.6333    0.0000 S   0  0
   -3.2250  -23.8042    0.0000 O   0  0
   -3.2073  -25.4579    0.0000 N   0  0
   -3.8751  -25.9426    0.0000 C   0  0  2  0  0  0
   -3.8757  -26.7676    0.0000 C   0  0
   -4.5906  -27.1795    0.0000 C   0  0
   -3.1616  -27.1807    0.0000 O   0  0
   -4.5892  -25.5295    0.0000 C   0  0
   -4.5885  -24.7045    0.0000 O   0  0
   -5.3040  -25.9414    0.0000 O   0  0
   -4.0458  -24.6292    0.0000 O   0  0
    5.7682  -23.6831    0.0000 N   0  0
    6.4808  -23.2674    0.0000 S   0  0
    7.1972  -23.6766    0.0000 C   0  0
    5.8917  -22.6792    0.0000 O   0  0
    6.8875  -22.5500    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  2  0
  3 25  1  0
 12  7  1  0
 25 26  2  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  1
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  2  0
 14 16  2  0
 32 34  1  0
 19 18  1  0
 25 35  2  0
  7  8  2  0
 24 36  1  0
 17 20  1  0
 36 37  1  0
 37 38  1  0
 15 17  1  0
 37 39  2  0
 18 15  2  0
 37 40  2  0
M  END

><pIC50 value against TTDC00104>
5.60730304674033

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

  SciTegic08041117222D

 32 33  0  0  0  0            999 V2000
   30.1626  -10.9398    0.0000 C   0  0
   29.7584  -11.6590    0.0000 C   0  0
   30.5834  -11.6494    0.0000 C   0  0
   23.0083   -9.3542    0.0000 S   0  0
   23.4152   -8.6365    0.0000 O   0  0
   22.5903   -8.6429    0.0000 O   0  0
   22.2995   -9.7708    0.0000 C   0  0
   21.5875  -10.1875    0.0000 C   0  0
   21.5875  -11.0125    0.0000 C   0  0
   22.2995  -11.4208    0.0000 O   0  0
   23.0115  -11.0125    0.0000 C   0  0
   23.0115  -10.1875    0.0000 C   0  0
   21.5792   -9.3583    0.0000 C   0  0
   23.7260   -9.7611    0.0000 C   0  0
   23.7287  -10.5844    0.0000 C   0  0
   24.4455  -10.9912    0.0000 C   0  0
   25.1577  -10.5731    0.0000 C   0  0
   25.1486   -9.7439    0.0000 C   0  0
   24.4312   -9.3408    0.0000 C   0  0
   21.5762   -8.5333    0.0000 O   0  0
   20.8662   -9.7734    0.0000 N   0  0
   20.1502   -9.3634    0.0000 O   0  0
   25.8759  -10.9790    0.0000 O   0  0
   26.5866  -10.5600    0.0000 C   0  0
   27.3048  -10.9660    0.0000 C   0  0
   28.0155  -10.5469    0.0000 C   0  0
   28.7337  -10.9529    0.0000 N   0  0
   29.4444  -10.5338    0.0000 C   0  0
   29.4368   -9.7089    0.0000 O   0  0
   30.8681  -10.5190    0.0000 C   0  0
   31.5884  -10.9214    0.0000 C   0  0
   32.2969  -10.4988    0.0000 C   0  0
  1  3  1  0
 16 17  2  0
  5  4  2  0
 17 18  1  0
  8  7  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 13 20  2  0
 10 11  1  0
 13 21  1  0
 11 12  1  0
 21 22  1  0
 12  7  1  0
 17 23  1  0
  8  9  1  0
 23 24  1  0
  7 13  1  0
 24 25  1  0
  7  4  1  0
 25 26  1  0
  4  6  2  0
 26 27  1  0
  4 14  1  0
 27 28  1  0
 28  1  1  0
 28 29  2  0
 14 15  2  0
 30  1  1  0
  2  1  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00150>
8.08618614761628

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00150>
7.17392519729917

$$$$

          11280714592D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.8292   -7.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2750   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  4  1  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 21  2  0     0  0
 16 27  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 10  2  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 28 19  1  0     0  0
 29 28  2  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 34  1  0     0  0
 33  9  2  0     0  0
 34 35  2  0     0  0
 35 21  1  0     0  0
 36 24  1  0     0  0
 37 24  2  0     0  0
 38 33  1  0     0  0
 39 38  2  0     0  0
 39 37  1  0     0  0
  7 32  2  0     0  0
 26 16  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00150>
7.63827216398241

$$$$

  CDK    6/4/10,11:42

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.1068   -2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276   -1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 26  1  0  0  0  0 
  6  8  2  0  0  0  0 
 25  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  5  1  0  0  0  0 
  7  9  1  1  0  0  0 
  4  2  1  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  2  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 15 19  1  0  0  0  0 
 10 12  1  1  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  2  0  0  0  0 
 11 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14  1  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00150>
6.29242982390206

$$$$

  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 TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
8.25963731050576

$$$$

          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 TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  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 TTDC00104>
7.63827216398241

><pIC50 value against TTDC00150>
6.19044028536473

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  CDK    9/16/09,9:41

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.3049   -5.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -5.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -5.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558   -5.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907   -6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -5.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -5.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -5.8103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -5.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -6.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8302   -4.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0664   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914   -5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525   -4.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3053   -5.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631   -5.7981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3026   -4.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276   -4.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  2  0  0  0  0 
  7  8  2  0  0  0  0 
 13 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 19  1  6  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 18 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
  2 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 18 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280715422D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00150>
9.48148606012211

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

  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 TTDC00104>
7.2839966563652

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -1.1317  -23.7287    0.0000 C   0  0
   -1.9590  -23.7256    0.0000 C   0  0
   -2.3735  -24.4395    0.0000 C   0  0
   -1.9618  -25.1569    0.0000 C   0  0
   -1.1313  -25.1559    0.0000 C   0  0
   -0.7205  -24.4415    0.0000 C   0  0
    0.1045  -24.4409    0.0000 C   0  0
    0.5137  -25.1546    0.0000 C   0  0
    1.3379  -25.1544    0.0000 C   0  0
    1.7507  -24.4390    0.0000 C   0  0
    1.3333  -23.7225    0.0000 C   0  0
    0.5104  -23.7263    0.0000 C   0  0
    2.5757  -24.4374    0.0000 N   0  0
    2.9913  -25.1500    0.0000 C   0  0
    3.8163  -25.1465    0.0000 C   0  0
    2.5819  -25.8663    0.0000 O   0  0
    4.3048  -25.8077    0.0000 O   0  0
    4.2991  -24.4728    0.0000 C   0  0
    4.0399  -23.6896    0.0000 C   0  0
    5.0848  -24.7244    0.0000 C   0  0
    5.0849  -25.5482    0.0000 C   0  0
    5.7973  -25.9581    0.0000 C   0  0
    6.5099  -25.5454    0.0000 C   0  0
    6.5058  -24.7185    0.0000 C   0  0
    5.7929  -24.3123    0.0000 C   0  0
   -3.1985  -24.4375    0.0000 S   0  0
   -3.2042  -23.6083    0.0000 O   0  0
   -3.1865  -25.2621    0.0000 N   0  0
   -3.8542  -25.7467    0.0000 C   0  0  2  0  0  0
   -3.8549  -26.5717    0.0000 C   0  0
   -4.5697  -26.9836    0.0000 C   0  0
   -3.1408  -26.9848    0.0000 C   0  0
   -4.5683  -25.3336    0.0000 C   0  0
   -4.5677  -24.5086    0.0000 O   0  0
   -5.2832  -25.7455    0.0000 O   0  0
   -4.0250  -24.4333    0.0000 O   0  0
    5.7891  -23.4873    0.0000 C   0  0
    6.5016  -23.0715    0.0000 C   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
5.85078088734462

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00150>
5.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6417   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7167   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7625   -4.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00150>
7.26760624017703

$$$$

          11280714482D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
    3.6500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0625    0.0708    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6167   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  3  5  1  6     0  0
  6  4  1  0     0  0
  4  7  1  6     0  0
  8  1  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 17  2  0     0  0
 15 11  1  0     0  0
 16 23  2  0     0  0
 17 13  1  0     0  0
 18 12  2  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
  3  6  1  0     0  0
 18 14  1  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00150>
6.88941028970075

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00150>
7.20065945054642

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    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
    0.3542   -3.7667    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
    3.9917   -4.0667    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
    0.5667   -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
    0.4292   -7.6542    0.0000 F   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
   -0.8500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   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
   -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
    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 16  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12 38  1  0     0  0
 13  8  1  0     0  0
 14 27  1  0     0  0
 15 29  1  0     0  0
 16 40  1  0     0  0
 17  1  2  0     0  0
  4 18  1  6     0  0
 19  5  2  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 22 14  2  0     0  0
 23 10  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 32  1  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 14  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 23  1  0     0  0
 35  6  2  0     0  0
 36  9  2  0     0  0
  7 37  1  1     0  0
 38 44  1  0     0  0
 11 39  1  1     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 42  2  0     0  0
 44 45  1  0     0  0
 45 39  1  0     0  0
 15 28  2  0     0  0
 12  5  1  0     0  0
 43 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.72885568205092

><pIC50 value against TTDC00150>
6.35457773065091

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30980391997149

><pIC50 value against TTDC00150>
8.30980391997149

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.27164621797877

><pIC50 value against TTDC00150>
6.14874165128093

$$$$

  SciTegic02131210002D

 19 20  0  0  0  0            999 V2000
   -0.9986   -8.6701    0.0000 O   0  0
   -1.4082   -7.9556    0.0000 S   0  0
   -1.8221   -8.6675    0.0000 O   0  0
   -2.8372   -7.9598    0.0000 C   0  0
   -2.1207   -7.5462    0.0000 N   0  0
   -3.5536   -7.5462    0.0000 C   0  0
   -3.5536   -6.7189    0.0000 O   0  0
   -4.2701   -7.9598    0.0000 N   0  0
   -4.9866   -7.5462    0.0000 O   0  0
   -0.6877   -7.5455    0.0000 C   0  0
    0.0247   -7.9615    0.0000 C   0  0
    0.0188   -6.3068    0.0000 C   0  0
   -0.6940   -6.7226    0.0000 C   0  0
    0.7405   -6.7200    0.0000 C   0  0
    0.7370   -7.5444    0.0000 C   0  0
    1.4481   -7.9577    0.0000 C   0  0
    2.1631   -7.5479    0.0000 C   0  0
    2.1626   -6.7204    0.0000 C   0  0
    1.4510   -6.3107    0.0000 C   0  0
  2 10  1  0
  4  6  1  0
 10 11  2  0
 11 15  1  0
 14 12  1  0
  6  7  2  0
 12 13  2  0
 13 10  1  0
  2  1  2  0
  6  8  1  0
 14 15  1  0
  4  5  1  0
 15 16  2  0
  8  9  1  0
 16 17  1  0
  5  2  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
 19 14  2  0
M  END

><pIC50 value against TTDC00104>
6.78781239559604

><pIC50 value against TTDC00150>
6.74472749489669

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00150>
7.53017798402184

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

  SciTegic08241115302D

 33 36  0  0  0  0            999 V2000
   -3.3250   -0.2667    0.0000 N   0  0
   -2.6105    0.1458    0.0000 C   0  0
   -1.8961   -0.2667    0.0000 C   0  0  1  0  0  0
   -1.1816    0.1458    0.0000 C   0  0  2  0  0  0
   -0.4671   -0.2667    0.0000 C   0  0
    0.2474    0.1458    0.0000 N   0  0
   -0.4671   -1.0917    0.0000 O   0  0
   -4.0828    0.0707    0.0000 C   0  0
   -4.6349   -0.5424    0.0000 C   0  0
   -4.2223   -1.2569    0.0000 C   0  0
   -3.4154   -1.0852    0.0000 C   0  0
   -4.2543    0.8777    0.0000 C   0  0
   -3.6398    1.4276    0.0000 C   0  0
   -3.8108    2.2338    0.0000 C   0  0
   -4.5961    2.4895    0.0000 C   0  0
   -5.2106    1.9326    0.0000 C   0  0
   -5.0364    1.1284    0.0000 C   0  0
   -2.6105    0.9708    0.0000 O   0  0
   -1.8961   -1.0917    0.0000 O   0  0
   -1.1816    0.9708    0.0000 O   0  0
    0.9618   -0.2667    0.0000 C   0  0
    1.6763    0.1458    0.0000 C   0  0
    2.3897   -0.2707    0.0000 C   0  0
    3.1036    0.1411    0.0000 C   0  0
    3.1041    0.9670    0.0000 C   0  0
    2.3846    1.3793    0.0000 C   0  0
    1.6736    0.9651    0.0000 C   0  0
    3.8179    1.3839    0.0000 N   0  0
    4.5720    1.0494    0.0000 N   0  0
    5.1233    1.6632    0.0000 C   0  0
    4.7098    2.3772    0.0000 C   0  0
    3.9031    2.2045    0.0000 C   0  0
   -3.1974    2.7856    0.0000 Cl  0  0
 16 17  2  0
 17 12  1  0
  4  5  1  0
  2 18  2  0
  2  3  1  0
  3 19  1  1
  8  9  1  0
  4 20  1  1
  9 10  1  0
  6 21  1  0
 10 11  1  0
 21 22  1  0
 11  1  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
  8 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
 27 22  1  0
 28 29  1  0
  5  7  2  0
 13 14  1  0
  1  8  1  0
 14 15  2  0
  3  4  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 25 28  1  0
 15 16  1  0
 14 33  1  0
M  END

><pIC50 value against TTDC00104>
5.72124639904717

><pIC50 value against TTDC00150>
5.45593195564972

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.26760624017703

><pIC50 value against TTDC00150>
7.26760624017703

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.58502665202918

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    4.9875   -3.7167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8167   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -3.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
  3 10  1  6     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 24  2  0     0  0
 14 15  1  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -1.3625    0.1250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6500    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917    0.2208    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3458   -1.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  6  3  0     0  0
  9  2  2  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12 11  3  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16 10  2  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 24  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
 15  7  2  0     0  0
 21 25  2  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00150>
6.84

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.11350927482752

><pIC50 value against TTDC00150>
6.94309514866353

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
7.58502665202918

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00150>
7.16115090926274

$$$$

          11280715212D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.81247927916354

><pIC50 value against TTDC00150>
9.27572413039921

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00150>
7.80410034759077

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00150>
9

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
    6.3113   -2.4170    0.0000 C   0  0
    5.5951   -2.8284    0.0000 C   0  0
    5.5933   -3.6498    0.0000 C   0  0
    6.3061   -4.0660    0.0000 O   0  0
    7.0223   -3.6546    0.0000 C   0  0
    7.0257   -2.8269    0.0000 C   0  0
    7.0257   -2.0043    0.0000 S   0  0
    7.4380   -1.2897    0.0000 O   0  0
    6.6130   -1.2899    0.0000 O   0  0
    7.7402   -2.4166    0.0000 C   0  0
    7.7391   -3.2440    0.0000 C   0  0
    8.4539   -3.6569    0.0000 C   0  0
    9.1703   -3.2435    0.0000 C   0  0
    9.1675   -2.4130    0.0000 C   0  0
    8.4521   -2.0039    0.0000 C   0  0
    9.8855   -3.6549    0.0000 O   0  0
    5.5967   -2.0046    0.0000 C   0  0
    5.5965   -1.1796    0.0000 O   0  0
    4.8824   -2.4173    0.0000 N   0  0
    4.1678   -2.0050    0.0000 O   0  0
   10.5993   -3.2413    0.0000 C   0  0
   11.3110   -3.6531    0.0000 C   0  0
   12.0244   -3.2402    0.0000 C   0  0
   12.0235   -2.4143    0.0000 C   0  0
   11.3034   -2.0031    0.0000 C   0  0
   10.5930   -2.4184    0.0000 C   0  0
   12.7368   -1.9997    0.0000 O   0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    2.2542   -3.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542   -3.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -5.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4917   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 23  2  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 29  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 19  1  0     0  0
 30 15  2  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 13  1  0     0  0
 34 12  2  0     0  0
 35 27  1  0     0  0
 36 28  2  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 40  2  0     0  0
 40 34  1  0     0  0
 41 33  2  0     0  0
 42 37  2  0     0  0
 43 36  1  0     0  0
 44 42  1  0     0  0
 22 24  1  0     0  0
 38 31  2  0     0  0
 39 30  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          02060813472D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.5280    1.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5280    0.3163    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2425   -0.0963    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9616    0.3163    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9616    1.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2425    1.5630    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5233    1.9755    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8100    1.5610    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5211    2.8006    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0943    1.9716    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9490    1.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6674    1.5747    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3745    1.1642    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0773    2.2907    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2642    0.8548    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3698    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0760   -0.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7859    0.3426    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7851    1.1643    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0784    1.5709    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4999   -0.0706    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2149    0.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9291   -0.0721    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6373   -0.4813    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3478   -0.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2414   -0.9213    0.0000 S   0  0  3  0  0  0           0  0  0
    7.0664   -0.9256    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4163   -0.9215    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2402   -1.7464    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5251   -2.1579    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.1599    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 12 15  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.21253952548158

><pIC50 value against TTDC00150>
6.64016451766011

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.06550154875643

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.97469413473523

><pIC50 value against TTDC00150>
6.40782324260413

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
10

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00150>
8.39794000867204

$$$$

  SciTegic01161211262D

 44 49  0  0  0  0            999 V2000
   18.5006    1.0946    0.0000 C   0  0
    9.2125    1.4583    0.0000 C   0  0
    9.2125    0.6333    0.0000 C   0  0
    9.9245    0.2250    0.0000 N   0  0
   10.6365    0.6333    0.0000 C   0  0
   10.6365    1.4583    0.0000 C   0  0
    9.9245    1.8750    0.0000 C   0  0
    9.1969    2.2827    0.0000 C   0  0
    9.1854    3.1076    0.0000 O   0  0
    8.4882    1.8603    0.0000 N   0  0
    7.7681    2.2629    0.0000 O   0  0
   10.6333    2.2917    0.0000 S   0  0
   11.3510    1.8848    0.0000 C   0  0
   11.3537    1.0614    0.0000 C   0  0
   12.0705    0.6546    0.0000 C   0  0
   12.7827    1.0727    0.0000 C   0  0
   12.7736    1.9020    0.0000 C   0  0
   12.0562    2.3050    0.0000 C   0  0
   13.5009    0.6668    0.0000 N   0  0
   13.5055   -0.1593    0.0000 C   0  0
   14.2196   -0.5652    0.0000 C   0  0
   14.9327   -0.1497    0.0000 C   0  0
   14.9271    0.6763    0.0000 C   0  0
   14.2084    1.0867    0.0000 C   0  0
   15.6494   -0.5583    0.0000 C   0  0
   15.6538   -1.3833    0.0000 O   0  0
   16.3616   -0.1420    0.0000 N   0  0
   10.2167    3.0083    0.0000 O   0  0
   11.0417    3.0083    0.0000 O   0  0
   17.0761   -0.5558    0.0000 C   0  0
   17.0695    1.0932    0.0000 C   0  0
   16.3532    0.6787    0.0000 C   0  0
   17.7860    0.6824    0.0000 N   0  0
   17.7831   -0.1415    0.0000 C   0  0
   19.2132    0.6790    0.0000 C   0  0
   19.9273    1.0906    0.0000 C   0  0
   19.9280    1.9165    0.0000 C   0  0
   19.2086    2.3290    0.0000 C   0  0
   18.4975    1.9151    0.0000 C   0  0
   19.2110   -0.1460    0.0000 C   0  0
   20.6414    0.6775    0.0000 C   0  0
    9.9245   -0.6000    0.0000 C   0  0
    9.5118   -1.3149    0.0000 C   0  0
   10.3368   -1.3149    0.0000 C   0  0
  7 12  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 22 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 25 27  1  0
 13 14  2  0
 12 28  2  0
 12 29  2  0
 27 30  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 27 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
  2  3  1  0
 16 17  1  0
 33  1  1  0
  8  9  2  0
  1 35  2  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  7  1  0
 37 38  1  0
 16 19  1  0
 38 39  2  0
 39  1  1  0
 19 20  1  0
 35 40  1  0
  8 10  1  0
 36 41  1  0
  3  4  1  0
  4 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 10 11  1  0
  4  5  1  0
M  END

><pIC50 value against TTDC00104>
5.19722627470802

><pIC50 value against TTDC00150>
7.55752023093555

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.7000    0.4208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2667    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5375    1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 17 14  1  0     0  0
 30 31  2  0     0  0
 28 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

  SciTegic02131210002D

 31 32  0  0  0  0            999 V2000
   12.2134   -0.7918    0.0000 O   0  0
   11.8051   -0.0792    0.0000 S   0  0
   11.3921   -0.7891    0.0000 O   0  0
   10.3800   -0.0833    0.0000 C   0  0  1  0  0  0
   11.0944    0.3292    0.0000 N   0  0
   11.0936    1.1543    0.0000 C   0  0
    9.6654    0.3292    0.0000 C   0  0
   10.3800   -0.9084    0.0000 C   0  0
    9.6654    1.1543    0.0000 O   0  0
    8.9509   -0.0833    0.0000 N   0  0
    8.2364    0.3292    0.0000 O   0  0
   12.5235    0.3299    0.0000 C   0  0
   13.2339   -0.0850    0.0000 C   0  0
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   12.5171    1.1506    0.0000 C   0  0
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   13.9443    0.3310    0.0000 C   0  0
   14.6535   -0.0812    0.0000 C   0  0
   15.3665    0.3274    0.0000 C   0  0
   15.3660    1.1528    0.0000 C   0  0
   14.6563    1.5613    0.0000 C   0  0
   11.8078    1.5675    0.0000 C   0  0
   11.8069    2.3926    0.0000 C   0  0
   12.5210    2.8058    0.0000 C   0  0
   11.0920    2.8044    0.0000 C   0  0
    9.6654   -1.3209    0.0000 C   0  0
   11.0944   -1.3209    0.0000 C   0  0
   16.0801    1.5659    0.0000 O   0  0
   16.7951    1.1541    0.0000 C   0  0
   17.5092    1.5673    0.0000 C   0  0
   18.2241    1.1554    0.0000 C   0  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
 14 15  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
6.70553377383841

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -3.5639  -17.6166    0.0000 C   0  0
   -3.5651  -18.4440    0.0000 C   0  0
   -2.8503  -18.8569    0.0000 C   0  0
   -2.8521  -17.2039    0.0000 C   0  0
   -2.1367  -17.6130    0.0000 C   0  0
   -2.1364  -18.4440    0.0000 C   0  0
   -1.3460  -18.7006    0.0000 N   0  0
   -0.8576  -18.0281    0.0000 N   0  0
   -1.3464  -17.3560    0.0000 C   0  0
   -0.9268  -16.6467    0.0000 C   0  0
   -0.1019  -16.6555    0.0000 C   0  0
    0.3182  -15.9455    0.0000 C   0  0
    1.1404  -15.9586    0.0000 C   0  0
    1.5604  -15.2494    0.0000 C   0  0
    1.1555  -14.5295    0.0000 C   0  0
    0.3263  -14.5234    0.0000 C   0  0
   -0.0900  -15.2332    0.0000 C   0  0
   -4.2799  -18.8559    0.0000 N   0  0
   -5.0306  -18.5231    0.0000 C   0  0
   -5.5831  -19.1358    0.0000 C   0  0
   -5.1711  -19.8506    0.0000 C   0  0
   -4.3641  -19.6796    0.0000 C   0  0
   -4.2792  -17.2045    0.0000 N   0  3
   -4.9936  -17.6172    0.0000 O   0  0
   -4.2794  -16.3795    0.0000 O   0  5
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
  2 18  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
  5  6  1  0
 10 11  2  0
 23 24  2  0
 23 25  1  0
  1 23  1  0
M  CHG  2  23   1  25  -1
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDC00150>


$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    3.5830    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9088   -2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1316   -1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    2.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4700    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  2  3  2  0  0  0  0
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 23  3  1  0  0  0  0
  4  5  2  0  0  0  0
 30  5  1  0  0  0  0
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 27  7  1  0  0  0  0
 20  7  2  0  0  0  0
  8  7  1  0  0  0  0
 19  7  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 26 29  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDC00150>
5.74232142513082

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 30  1  0     0  0
 27 25  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 10 16  1  0     0  0
 24 22  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDC00150>
7.31

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   12.1238   -7.1691    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1225   -7.9938    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8324   -8.4076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5485   -7.9934    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5454   -7.1651    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8305   -6.7556    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2624   -6.7488    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2571   -5.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9693   -5.5075    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6894   -5.0933    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4093   -4.6790    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4036   -8.4158    0.0000 S   0  0  3  0  0  0           0  0  0
   10.9773   -7.6973    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8223   -9.1348    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6835   -8.8376    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2548   -8.8534    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2560   -9.6805    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9912  -10.0831    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6929   -9.6632    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9576   -8.4322    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8232   -8.1382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6707   -9.4450    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9465   -7.6101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6503   -7.1872    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2224   -7.2065    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2111   -6.3846    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
 15 20  1  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 20 16  1  0     0  0
  9 10  3  0     0  0
 16 21  1  0     0  0
  2  3  1  0     0  0
 16 22  1  0     0  0
 10 11  1  0     0  0
 20 23  1  6     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
  2 12  1  0     0  0
 23 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDC00150>
7.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   19.7446  -25.3378    0.0000 C   0  0
   19.0284  -25.7492    0.0000 C   0  0
   19.0267  -26.5706    0.0000 C   0  0
   19.7394  -26.9868    0.0000 N   0  0
   20.4556  -26.5754    0.0000 C   0  0
   20.4590  -25.7478    0.0000 C   0  0
   20.4590  -24.9251    0.0000 S   0  0
   20.8713  -24.2106    0.0000 O   0  0
   20.0463  -24.2108    0.0000 O   0  0
   21.1736  -25.3375    0.0000 C   0  0
   21.1724  -26.1648    0.0000 C   0  0
   21.8872  -26.5777    0.0000 C   0  0
   22.6037  -26.1644    0.0000 C   0  0
   22.6008  -25.3338    0.0000 C   0  0
   21.8854  -24.9247    0.0000 C   0  0
   23.3188  -26.5757    0.0000 O   0  0
   19.0301  -24.9255    0.0000 C   0  0
   19.0299  -24.1005    0.0000 O   0  0
   18.3157  -25.3381    0.0000 N   0  0
   17.6011  -24.9258    0.0000 O   0  0
   24.0326  -26.1621    0.0000 C   0  0
   24.7444  -26.5739    0.0000 C   0  0
   24.7367  -24.9239    0.0000 C   0  0
   24.0263  -25.3392    0.0000 C   0  0
   25.4539  -25.3332    0.0000 C   0  0
   25.4606  -26.1571    0.0000 C   0  0
   26.1657  -24.9160    0.0000 O   0  0
   19.7365  -27.8118    0.0000 C   0  0
   26.8828  -25.3238    0.0000 C   0  0
   27.5946  -24.9067    0.0000 F   0  0
   26.8882  -26.1488    0.0000 F   0  0
   27.5917  -25.7333    0.0000 F   0  0
   19.0205  -28.2218    0.0000 C   0  0
   18.3087  -27.8045    0.0000 C   0  0
   17.5932  -28.2138    0.0000 N   0  0
   17.5899  -29.0397    0.0000 C   0  0
   18.3079  -29.4546    0.0000 C   0  0
   19.0204  -29.0429    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00150>
5.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    0.4250   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4250   -2.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0583   -3.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7792   -5.7667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -4.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0792   -4.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  3  6  1  6     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  8  9  1  1     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
  8  6  1  0     0  0
 23 25  2  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

          11280714572D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00150>
8.82390874094432

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    5.2667   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 24  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24 32  2  0     0  0
 25 31  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 27  2  0     0  0
 32 27  1  0     0  0
 33 15  2  0     0  0
 34 15  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 30 26  2  0     0  0
 25 12  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   14.7405  -15.4711    0.0000 C   0  0
   14.0243  -15.8826    0.0000 C   0  0
   14.0225  -16.7040    0.0000 C   0  0
   14.7352  -17.1202    0.0000 N   0  0
   15.4514  -16.7087    0.0000 C   0  0
   15.4549  -15.8811    0.0000 C   0  0
   15.4548  -15.0585    0.0000 S   0  0
   15.8672  -14.3439    0.0000 O   0  0
   15.0422  -14.3441    0.0000 O   0  0
   16.1694  -15.4708    0.0000 C   0  0
   16.1682  -16.2982    0.0000 C   0  0
   16.8831  -16.7110    0.0000 C   0  0
   17.5995  -16.2977    0.0000 C   0  0
   17.5966  -15.4672    0.0000 C   0  0
   16.8813  -15.0580    0.0000 C   0  0
   18.3146  -16.7091    0.0000 O   0  0
   14.0259  -15.0588    0.0000 C   0  0
   14.0257  -14.2338    0.0000 O   0  0
   13.3115  -15.4715    0.0000 N   0  0
   12.5969  -15.0591    0.0000 O   0  0
   19.0284  -16.2954    0.0000 C   0  0
   19.7402  -16.7073    0.0000 C   0  0
   20.4535  -16.2943    0.0000 C   0  0
   20.4527  -15.4684    0.0000 C   0  0
   19.7325  -15.0572    0.0000 C   0  0
   19.0222  -15.4725    0.0000 C   0  0
   14.7323  -17.9452    0.0000 C   0  0
   15.4451  -18.3561    0.0000 C   0  0
   16.1580  -18.7713    0.0000 C   0  0
   21.1660  -15.0539    0.0000 O   0  0
   21.8816  -15.4643    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715312D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.0417   -1.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0417   -0.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7000   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -1.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.2500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4875   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4625   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  7  3  1  1     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
  5 10  1  6     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22  8  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
  7 10  1  0     0  0
 23 24  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.35654732351381

$$$$

          11280715532D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    1.1269   -2.0430    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1269   -2.8721    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8409   -3.2844    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5595   -2.8721    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5595   -2.0430    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8409   -1.6262    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1222   -1.2139    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5510   -1.2071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5431   -0.3826    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5377    0.4444    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7186   -0.3892    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3676   -0.3784    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1200   -0.3894    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4094   -1.6282    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3058   -1.2179    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2535    0.8606    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2484    1.6868    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5291    2.0964    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8133    1.6738    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8219    0.8490    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5226    2.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2333    3.3387    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2269    4.1632    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2203    4.9884    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2136    5.8129    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8398   -4.1089    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1251   -4.5202    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4076   -4.9243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3107   -5.3288    0.0000 C   0  0  0  0  0  0           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
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 27 28  3  0     0  0
  7 14  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60380065290426

><pIC50 value against TTDC00150>
6.48545224733971

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 36  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.75448733218585

><pIC50 value against TTDC00150>
8.14874165128093

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4542   -3.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7417   -3.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2167   -4.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 17 18  2  0     0  0
  6  7  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

  SciTegic11161115462D

 29 32  0  0  0  0            999 V2000
   18.5458    1.4248    0.0000 C   0  0
   17.8296    1.0134    0.0000 C   0  0
   17.8279    0.1919    0.0000 C   0  0
   18.5406   -0.2243    0.0000 N   0  0
   19.2569    0.1871    0.0000 C   0  0
   19.2603    1.0148    0.0000 C   0  0
   19.2603    1.8375    0.0000 S   0  0
   19.6726    2.5521    0.0000 O   0  0
   18.8475    2.5519    0.0000 O   0  0
   19.9749    1.4251    0.0000 C   0  0
   19.9737    0.5977    0.0000 C   0  0
   20.6886    0.1848    0.0000 C   0  0
   21.4051    0.5981    0.0000 C   0  0
   21.4022    1.4288    0.0000 C   0  0
   20.6868    1.8379    0.0000 C   0  0
   22.1203    0.1868    0.0000 O   0  0
   17.8313    1.8371    0.0000 C   0  0
   17.8311    2.6622    0.0000 O   0  0
   17.1168    1.4245    0.0000 N   0  0
   16.4022    1.8368    0.0000 O   0  0
   22.8341    0.6004    0.0000 C   0  0
   23.5459    0.1886    0.0000 C   0  0
   23.5382    1.8387    0.0000 C   0  0
   22.8278    1.4234    0.0000 C   0  0
   24.2585    1.4275    0.0000 C   0  0
   24.2622    0.6054    0.0000 C   0  0
   25.0450    0.3549    0.0000 O   0  0
   25.5254    1.0222    0.0000 C   0  0
   25.0390    1.6849    0.0000 O   0  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
8.72124639904717

$$$$

  SciTegic10191216002D

 30 31  0  0  0  0            999 V2000
    6.0458   -5.3375    0.0000 C   0  0
    6.0458   -6.1625    0.0000 C   0  0
    6.7579   -6.5708    0.0000 C   0  0
    7.4699   -6.1625    0.0000 N   0  0
    7.4699   -5.3375    0.0000 C   0  0
    6.7579   -4.9208    0.0000 C   0  0
    6.0375   -4.5083    0.0000 C   0  0
    6.0346   -3.6833    0.0000 O   0  0
    5.3245   -4.9234    0.0000 N   0  0
    7.4667   -4.5042    0.0000 C   0  0
    8.2917   -4.5042    0.0000 S   0  0
    9.1167   -4.5042    0.0000 C   0  0
    8.2917   -3.6792    0.0000 O   0  0
    8.2917   -5.3292    0.0000 O   0  0
    9.5273   -5.2210    0.0000 C   0  0
   10.3515   -5.2213    0.0000 C   0  0
   10.7649   -4.5063    0.0000 C   0  0
   10.3479   -3.7895    0.0000 C   0  0
    9.5251   -3.7926    0.0000 C   0  0
   11.5899   -4.5052    0.0000 O   0  0
   12.0033   -5.2191    0.0000 C   0  0
   11.5918   -5.9341    0.0000 C   0  0
   11.1750   -6.6458    0.0000 C   0  0
   10.7581   -7.3578    0.0000 C   0  0
    4.6086   -4.5134    0.0000 O   0  0
    8.1837   -6.5760    0.0000 C   0  0
    8.1825   -7.4010    0.0000 C   0  0
    8.8988   -6.1646    0.0000 O   0  0
    7.4675   -7.8125    0.0000 C   0  0
    8.8964   -7.8146    0.0000 C   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
6.07572071393812

><pIC50 value against TTDC00150>
5.92081875395237

$$$$

  CDK    9/16/09,9:57

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.1152  -15.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141  -16.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8289  -16.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453  -16.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5425  -15.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271  -14.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554  -14.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9714  -15.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745  -16.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667  -16.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588  -17.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993  -16.5726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792  -16.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081  -17.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9922  -15.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712  -17.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663  -18.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510  -19.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474  -18.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0559  -18.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4679  -17.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458  -17.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4369  -17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298  -18.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048  -18.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4339  -19.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3095  -20.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0466  -20.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269  -20.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484  -19.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765  -20.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188  -18.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  3  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  1  0  0  0  0 
  2 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 19 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
 12 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.17783192063198

><pIC50 value against TTDC00150>
5.64263696938486

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  CDK    9/16/09,10:4

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

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00150>
6.92081875395237

$$$$

          11280714562D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.2042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  3  8  1  1     0  0
  9 15  1  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18  4  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 14  9  2  0     0  0
 21 19  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00150>
8.76955107862173

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.0652  -12.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641  -12.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789  -13.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953  -12.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771  -11.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746  -10.8830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542  -10.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708  -11.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -9.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363  -12.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217  -11.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365  -12.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074  -12.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424  -10.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578  -10.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715  -10.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653   -9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -9.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883  -10.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930  -11.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 17 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDC00150>
8.38721614328026

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00150>
7.79048498545737

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.1042   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8292   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00150>
6.98716277529483

$$$$

  SciTegic11161115462D

 34 37  0  0  0  0            999 V2000
   -3.1929  -26.8461    0.0000 C   0  0
   -3.9091  -27.2576    0.0000 C   0  0
   -3.9108  -28.0790    0.0000 C   0  0
   -3.1981  -28.4952    0.0000 N   0  0
   -2.4819  -28.0837    0.0000 C   0  0
   -2.4785  -27.2561    0.0000 C   0  0
   -2.4785  -26.4335    0.0000 S   0  0
   -2.0662  -25.7189    0.0000 O   0  0
   -2.8912  -25.7191    0.0000 O   0  0
   -1.7639  -26.8458    0.0000 C   0  0
   -1.7651  -27.6732    0.0000 C   0  0
   -1.0503  -28.0860    0.0000 C   0  0
   -0.3338  -27.6727    0.0000 C   0  0
   -0.3367  -26.8422    0.0000 C   0  0
   -1.0521  -26.4330    0.0000 C   0  0
    0.3813  -28.0841    0.0000 O   0  0
   -3.9074  -26.4338    0.0000 C   0  0
   -3.9076  -25.6088    0.0000 O   0  0
   -4.6218  -26.8465    0.0000 N   0  0
   -5.3364  -26.4341    0.0000 O   0  0
    1.0951  -27.6704    0.0000 C   0  0
    1.8069  -28.0823    0.0000 C   0  0
    1.7992  -26.4322    0.0000 C   0  0
    1.0888  -26.8475    0.0000 C   0  0
    2.5164  -26.8415    0.0000 C   0  0
    2.5231  -27.6654    0.0000 C   0  0
    3.2282  -26.4244    0.0000 O   0  0
   -3.2010  -29.3202    0.0000 C   0  0
    3.9453  -26.8322    0.0000 C   0  0
    4.6571  -26.4150    0.0000 F   0  0
    3.9507  -27.6571    0.0000 F   0  0
    4.6542  -27.2417    0.0000 F   0  0
   -3.6110  -30.0321    0.0000 C   0  0
   -2.7860  -30.0350    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
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 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
  8  7  2  0
 13 14  1  0
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  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 33 28  1  0
 34 33  1  0
 28 34  1  0
 10  7  1  0
  7  1  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

  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
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   -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
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    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
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 25 20  1  0
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  1  5  1  0
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 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 TTDC00104>
7.19382002601611

><pIC50 value against TTDC00150>
7.06048074738138

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.1125   -6.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3750   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -8.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3917   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -9.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3792   -7.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6542   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8042   -7.8500    0.0000 C   0  0  3  0  0  0           0  0  0
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    2.3917   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5167   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -3.7125    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 17  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 29  1  0     0  0
 10  9  3  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 30  1  0     0  0
 14  2  2  0     0  0
 15 23  1  0     0  0
 16 15  1  0     0  0
 17 28  1  0     0  0
 18 27  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29  5  1  0     0  0
 30 10  1  0     0  0
 31  6  1  0     0  0
 32 33  1  0     0  0
 33 26  2  0     0  0
 34 25  1  0     0  0
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 37 20  1  0     0  0
 38 20  1  0     0  0
 39 35  1  0     0  0
 24 15  2  0     0  0
 34 32  2  0     0  0
 18  4  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.17979854051436

><pIC50 value against TTDC00150>
5.77185639240226

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
    8.2851   -7.2276    0.0000 O   0  0
    7.8745   -6.5141    0.0000 S   0  0
    7.4633   -7.2249    0.0000 O   0  0
    6.4516   -6.5182    0.0000 C   0  0  1  0  0  0
    7.1628   -6.1034    0.0000 N   0  0
    7.1620   -5.2779    0.0000 C   0  0
    5.7361   -6.1034    0.0000 C   0  0
    6.4516   -7.3437    0.0000 C   0  0
    5.7361   -5.2779    0.0000 O   0  0
    5.0207   -6.5182    0.0000 N   0  0
    4.3052   -6.1034    0.0000 O   0  0
    8.5938   -6.1027    0.0000 C   0  0
    9.3051   -6.5199    0.0000 C   0  0
    9.2993   -4.8690    0.0000 C   0  0
    8.5874   -5.2816    0.0000 C   0  0
   10.0199   -5.2790    0.0000 C   0  0
   10.0165   -6.1016    0.0000 C   0  0
   10.7266   -6.5161    0.0000 C   0  0
   11.4406   -6.1052    0.0000 C   0  0
   11.4401   -5.2794    0.0000 C   0  0
   10.7294   -4.8727    0.0000 C   0  0
    7.8771   -4.8666    0.0000 C   0  0
    7.8762   -4.0410    0.0000 C   0  0
    8.5913   -3.6255    0.0000 C   0  0
    7.1604   -3.6269    0.0000 C   0  0
    5.7361   -7.7544    0.0000 C   0  0
    7.1628   -7.7544    0.0000 O   0  0
  2  1  2  0
 16 14  1  0
  4  8  1  0
 14 15  2  0
 15 12  1  0
  4  5  1  6
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDC00104>
6.95467702121334

><pIC50 value against TTDC00150>
8.49485002168009

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   11.9929  -18.8273    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7039  -18.4089    0.0000 C   0  0  1  0  0  0           0  0  0
   12.6970  -17.5839    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4080  -17.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9791  -17.1774    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4218  -18.8154    0.0000 P   0  0  3  0  0  0           0  0  0
   14.0042  -19.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9207  -18.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9258  -19.4746    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2750  -18.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5583  -18.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8660  -19.1373    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6857  -17.7053    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5600  -17.1762    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8442  -16.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1276  -17.1782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1314  -18.0094    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8478  -18.4181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4121  -16.7676    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4122  -15.9383    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6975  -15.5278    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9831  -15.9423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7033  -17.1783    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6957  -14.7028    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00150>
7.20065945054642

$$$$

          11280715172D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    0.6792   -0.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0792   -0.4292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -0.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7083   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7083   -1.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9458   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 10  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 27  2  0     0  0
 32 26  1  0     0  0
 33 31  1  0     0  0
 19 21  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.37468754903833

><pIC50 value against TTDC00150>
7.92811799269387

$$$$

          11280714562D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.1417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.5167   -0.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.8000    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8000    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5125    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.2375    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  2  1  0     0  0
  5  6  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19  2  2  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 13  6  1  0     0  0
 18 23  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDC00150>
5.17392519729917

$$$$

  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
   13.4600    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   -1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 12 16  1  1  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  8  1  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  6  0  0  0 
  8  9  1  0  0  0  0 
 37 38  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
 19 20  2  0  0  0  0 
 36 42  1  0  0  0  0 
 20 21  1  0  0  0  0 
 36 43  2  0  0  0  0 
 21 17  2  0  0  0  0 
 42 44  1  0  0  0  0 
  2  3  1  0  0  0  0 
 44 45  1  0  0  0  0 
  8 11  2  0  0  0  0 
 44 46  1  1  0  0  0 
 22 23  2  0  0  0  0 
 46 47  1  0  0  0  0 
  5  6  2  0  0  0  0 
 47 48  1  0  0  0  0 
 23 24  1  0  0  0  0 
  9 12  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 24 25  2  0  0  0  0 
 45 51  2  0  0  0  0 
  6  1  1  0  0  0  0 
 45 52  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71669877129645

><pIC50 value against TTDC00150>
7.30980391997149

$$$$

          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
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    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
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    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
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    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
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  7  3  1  0     0  0
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  9  2  1  0     0  0
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 11  1  2  0     0  0
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 14  2  2  0     0  0
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 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
7.53760200210104

$$$$

  SciTegic01161211262D

 32 34  0  0  0  0            999 V2000
    6.3292    1.8417    0.0000 C   0  0
    6.3292    1.0167    0.0000 C   0  0
    7.0412    0.6083    0.0000 O   0  0
    7.7532    1.0167    0.0000 C   0  0
    7.7532    1.8417    0.0000 C   0  0
    7.0412    2.2583    0.0000 C   0  0
    6.3135    2.6660    0.0000 C   0  0
    6.3021    3.4909    0.0000 O   0  0
    5.6049    2.2436    0.0000 N   0  0
    4.8847    2.6462    0.0000 O   0  0
    7.7500    2.6750    0.0000 S   0  0
    8.4677    2.2681    0.0000 C   0  0
    8.4703    1.4447    0.0000 C   0  0
    9.1872    1.0379    0.0000 C   0  0
    9.8994    1.4561    0.0000 C   0  0
    9.8902    2.2853    0.0000 C   0  0
    9.1728    2.6884    0.0000 C   0  0
   10.6176    1.0501    0.0000 N   0  0
   10.6222    0.2240    0.0000 C   0  0
   11.3363   -0.1818    0.0000 C   0  0
   12.0494    0.2337    0.0000 C   0  0
   12.0438    1.0596    0.0000 C   0  0
   11.3251    1.4700    0.0000 C   0  0
   12.7661   -0.1750    0.0000 C   0  0
   12.7705   -1.0000    0.0000 O   0  0
   13.4783    0.2414    0.0000 N   0  0
   14.1950   -0.1673    0.0000 C   0  0
   13.4739    1.0664    0.0000 C   0  0
   14.1861    1.4827    0.0000 C   0  0
   14.1817    2.3077    0.0000 C   0  0
    7.3333    3.3917    0.0000 O   0  0
    8.1583    3.3917    0.0000 O   0  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  1  6  1  0
 15 18  1  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
 26 27  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 29 30  3  0
 14 15  2  0
 11 31  2  0
  1  2  1  0
 11 32  2  0
M  END

><pIC50 value against TTDC00104>
5.67778070526608

><pIC50 value against TTDC00150>
7.61083391563547

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   13.6021    1.9057    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6021    1.0725    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3196    0.6582    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0418    1.0725    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0418    1.9057    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3196    2.3246    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5975    2.7389    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8812    2.3226    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5953    3.5674    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1624    2.7349    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0291    2.7434    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7506    2.3362    0.0000 S   0  0  3  0  0  0           0  0  0
   16.4606    1.9241    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1622    3.0553    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3457    1.6133    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4560    1.1021    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1651    0.6900    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8780    1.0989    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8772    1.9241    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1676    2.3324    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3185   -0.1704    0.0000 S   0  0  3  0  0  0           0  0  0
   15.1471   -0.1747    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4900   -0.1706    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5951    0.6839    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3131    1.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0303    0.6825    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7415    0.2715    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4549   -0.1427    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3110   -0.9943    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5918   -1.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5823   -2.2188    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2904   -2.6411    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0095   -2.2370    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0207   -1.4104    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
  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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDC00150>
7.61261017366127

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    4.1792   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8500   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6542   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 28  2  0     0  0
 25 29  1  0     0  0
 26 19  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30  7  2  0     0  0
 31 30  1  0     0  0
 32 31  2  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 21 32  1  0     0  0
 24 13  1  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.55284196865778

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
8

$$$$

  CDK    9/16/09,10:9

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.3587   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -6.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -7.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -6.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -5.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -5.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -5.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -5.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -6.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -6.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -7.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -6.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -5.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -7.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -7.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -8.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -8.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  2  0  0  0  0 
  8  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 13  1  0  0  0  0 
  3 10  2  0  0  0  0 
 18 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  3  0  0  0  0 
  2 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.79860287567955

><pIC50 value against TTDC00150>
5.72124639904717

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00150>
7.10790539730952

$$$$

  SciTegic10191216002D

 29 30  0  0  0  0            999 V2000
   -3.3167    1.1250    0.0000 C   0  0
   -3.3167    0.3000    0.0000 C   0  0
   -2.6046   -0.1083    0.0000 C   0  0
   -1.8926    0.3000    0.0000 N   0  0
   -1.8926    1.1250    0.0000 C   0  0
   -2.6046    1.5417    0.0000 C   0  0
   -3.3250    1.9542    0.0000 C   0  0
   -3.3279    2.7792    0.0000 O   0  0
   -4.0380    1.5391    0.0000 N   0  0
   -1.8958    1.9583    0.0000 C   0  0
   -1.0708    1.9583    0.0000 S   0  0
   -0.2458    1.9583    0.0000 C   0  0
   -1.0708    2.7833    0.0000 O   0  0
   -1.0708    1.1333    0.0000 O   0  0
    0.1648    1.2415    0.0000 C   0  0
    0.9890    1.2412    0.0000 C   0  0
    1.4024    1.9562    0.0000 C   0  0
    0.9854    2.6730    0.0000 C   0  0
    0.1626    2.6699    0.0000 C   0  0
    2.2274    1.9573    0.0000 O   0  0
    2.6408    1.2434    0.0000 C   0  0
    2.2293    0.5284    0.0000 C   0  0
    1.8125   -0.1833    0.0000 C   0  0
    1.3956   -0.8953    0.0000 C   0  0
   -4.7539    1.9491    0.0000 O   0  0
   -1.1788   -0.1135    0.0000 C   0  0
   -1.1800   -0.9385    0.0000 O   0  0
   -0.4637    0.2979    0.0000 O   0  0
   -1.8950   -1.3500    0.0000 C   0  0
  6  7  1  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00104>
6.06048074738138

><pIC50 value against TTDC00150>
5.92081875395237

$$$$

  CDK    9/16/09,9:57

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

><pIC50 value against TTDC00104>
6.55284196865778

><pIC50 value against TTDC00150>
6.80410034759077

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.3625   -4.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3542   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  6  1  0     0  0
  5  3  2  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  6  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
  8 24  1  6     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDC00150>
6.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00150>
8.1249387366083

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.60205999132796

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    1.8000    1.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    3.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1375   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6542   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -0.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    1.6583    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  2  1  0     0  0
  5  9  1  0     0  0
  6  4  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  3  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 26  1  0     0  0
 20 27  2  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 23 25  1  0     0  0
 24  4  2  0     0  0
 25 21  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28  2  2  0     0  0
 29 13  1  0     0  0
 30 31  2  0     0  0
 31 28  1  0     0  0
 17 22  1  0     0  0
 24 30  1  0     0  0
 19  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00150>
6.04575749056067

$$$$

  SciTegic02131210002D

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

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 18  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 23 24  2  0     0  0
 17  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.34678748622466

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -0.8083    0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8083   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5250   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.8625    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0250    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6125   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 17  2  0     0  0
 12 11  1  0     0  0
  8 13  1  1     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 27  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 35  2  0     0  0
 39 37  2  0     0  0
 11 18  1  0     0  0
 25 24  2  0     0  0
 36 38  1  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
7.85387196432176

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

  SciTegic01161211243D

 41 44  0  0  0  0            999 V2000
   12.7725  -13.7453    0.0000 C   0  0
   11.9451  -13.7423    0.0000 C   0  0
   11.5306  -14.4562    0.0000 C   0  0
   11.9424  -15.1736    0.0000 C   0  0
   12.7729  -15.1726    0.0000 C   0  0
   13.1836  -14.4581    0.0000 C   0  0
   14.0086  -14.4575    0.0000 C   0  0
   14.4178  -15.1713    0.0000 C   0  0
   15.2421  -15.1710    0.0000 C   0  0
   15.6549  -14.4557    0.0000 C   0  0
   15.2374  -13.7392    0.0000 C   0  0
   14.4146  -13.7429    0.0000 C   0  0
   16.4799  -14.4540    0.0000 N   0  0
   16.8955  -15.1667    0.0000 C   0  0
   17.7205  -15.1632    0.0000 C   0  0
   16.4860  -15.8829    0.0000 O   0  0
   18.2089  -15.8244    0.0000 O   0  0
   18.2032  -14.4895    0.0000 C   0  0
   17.9440  -13.7062    0.0000 C   0  0
   18.9889  -14.7411    0.0000 C   0  0
   18.9891  -15.5648    0.0000 C   0  0
   19.7014  -15.9748    0.0000 C   0  0
   20.4141  -15.5621    0.0000 C   0  0
   20.4099  -14.7352    0.0000 C   0  0
   19.6970  -14.3290    0.0000 C   0  0
   19.6932  -13.5040    0.0000 N   0  0
   10.7056  -14.4541    0.0000 S   0  0
   10.7000  -13.6250    0.0000 O   0  0
   10.7177  -15.2788    0.0000 N   0  0
   10.0499  -15.7634    0.0000 C   0  0  2  0  0  0
   10.0493  -16.5884    0.0000 C   0  0
    9.3344  -17.0003    0.0000 C   0  0
   10.7634  -17.0015    0.0000 C   0  0
    9.3358  -15.3503    0.0000 C   0  0
    9.3365  -14.5253    0.0000 O   0  0
    8.6210  -15.7622    0.0000 O   0  0
   20.4058  -13.0882    0.0000 S   0  0
   20.4000  -13.9125    0.0000 O   0  0
   21.2292  -13.0875    0.0000 O   0  0
    9.8792  -14.4500    0.0000 O   0  0
   20.4000  -12.2625    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 37 38  2  0
 15 17  1  0
 37 39  2  0
 18 15  2  0
 27 40  2  0
  8  9  1  0
 37 41  1  0
M  END

><pIC50 value against TTDC00104>
5.6675615400844

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    2.7667    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0542    0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500    1.3208    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3417   -2.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9125   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  1     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 23  1  0     0  0
 13  9  1  0     0  0
 14 18  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
  3 17  1  0     0  0
 14  9  1  0     0  0
 12 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   13.2092  -22.8474    0.0000 O   0  0
   12.8009  -22.1348    0.0000 S   0  0
   12.3880  -22.8448    0.0000 O   0  0
   11.3758  -22.1390    0.0000 C   0  0  1  0  0  0
   12.0903  -21.7265    0.0000 N   0  0
   12.0894  -20.9015    0.0000 C   0  0
   10.6612  -21.7265    0.0000 C   0  0
   11.3758  -22.9641    0.0000 C   0  0
   10.6612  -20.9015    0.0000 O   0  0
    9.9468  -22.1390    0.0000 N   0  0
    9.2322  -21.7265    0.0000 O   0  0
   13.5193  -21.7258    0.0000 C   0  0
   14.2298  -22.1407    0.0000 C   0  0
   14.2239  -20.4905    0.0000 N   0  0
   13.5130  -20.9052    0.0000 C   0  0
   14.9436  -20.9026    0.0000 C   0  0
   14.9401  -21.7247    0.0000 C   0  0
   15.6493  -22.1369    0.0000 C   0  0
   16.3623  -21.7282    0.0000 C   0  0
   16.3618  -20.9030    0.0000 C   0  0
   15.6521  -20.4944    0.0000 C   0  0
   12.8036  -20.4882    0.0000 C   0  0
   12.8028  -19.6632    0.0000 C   0  0
   13.5168  -19.2499    0.0000 C   0  0
   12.0878  -19.2513    0.0000 C   0  0
   10.6612  -23.3766    0.0000 C   0  0
   12.0903  -23.3766    0.0000 C   0  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDC00104>
5.16033344311757

><pIC50 value against TTDC00150>
6.44249279809434

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15 20  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 26  1  0     0  0
 22  7  1  0     0  0
 23 11  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 17  1  0     0  0
 21 25  2  0     0  0
  7 15  1  0     0  0
M  CHG  2   1   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -1.3108   -4.0120    0.0000 C   0  0
   -2.1382   -4.0090    0.0000 C   0  0
   -2.5527   -4.7229    0.0000 C   0  0
   -2.1410   -5.4402    0.0000 C   0  0
   -1.3104   -5.4392    0.0000 C   0  0
   -0.8997   -4.7248    0.0000 C   0  0
   -0.0747   -4.7242    0.0000 C   0  0
    0.3345   -5.4379    0.0000 C   0  0
    1.1587   -5.4377    0.0000 C   0  0
    1.5716   -4.7224    0.0000 C   0  0
    1.1541   -4.0058    0.0000 C   0  0
    0.3312   -4.0096    0.0000 C   0  0
    2.3966   -4.7207    0.0000 N   0  0
    2.8121   -5.4334    0.0000 C   0  0
    3.6371   -5.4298    0.0000 C   0  0
    2.4027   -6.1496    0.0000 O   0  0
    4.1256   -6.0911    0.0000 O   0  0
    4.1199   -4.7561    0.0000 C   0  0
    3.8607   -3.9729    0.0000 C   0  0
    4.9056   -5.0077    0.0000 C   0  0
    4.9058   -5.8315    0.0000 C   0  0
    5.6181   -6.2414    0.0000 C   0  0
    6.3308   -5.8288    0.0000 C   0  0
    6.3266   -5.0018    0.0000 C   0  0
    5.6137   -4.5956    0.0000 C   0  0
   -3.3777   -4.7208    0.0000 S   0  0
   -3.3833   -3.8917    0.0000 O   0  0
   -3.3657   -5.5454    0.0000 N   0  0
   -4.0334   -6.0301    0.0000 C   0  0  2  0  0  0
   -4.0341   -6.8551    0.0000 C   0  0
   -4.7489   -7.2670    0.0000 C   0  0
   -3.3200   -7.2682    0.0000 C   0  0
   -4.7475   -5.6170    0.0000 C   0  0
   -4.7468   -4.7920    0.0000 O   0  0
   -5.4623   -6.0289    0.0000 O   0  0
   -4.2042   -4.7167    0.0000 O   0  0
    5.6055   -3.7724    0.0000 C   0  0
    5.6000   -2.9458    0.0000 C   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00104>
6.22548303427145

><pIC50 value against TTDC00150>
8.21467016498923

$$$$

          11280715132D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.4917   -4.5542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0542   -4.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  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 16  1  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17  2  1  0     0  0
 18 11  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 20 16  2  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26760624017703

><pIC50 value against TTDC00150>
6.23657200643706

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

          11280715142D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.02227639471115

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

  SciTegic10191216002D

 35 37  0  0  0  0            999 V2000
    4.1542  -25.3542    0.0000 C   0  0
    4.1542  -26.1792    0.0000 C   0  0
    4.8662  -26.5875    0.0000 C   0  0
    5.5782  -26.1792    0.0000 N   0  0
    5.5782  -25.3542    0.0000 C   0  0
    4.8662  -24.9375    0.0000 C   0  0
    4.1458  -24.5250    0.0000 C   0  0
    4.1429  -23.7000    0.0000 O   0  0
    3.4328  -24.9400    0.0000 N   0  0
    5.5750  -24.5208    0.0000 C   0  0
    6.4000  -24.5208    0.0000 S   0  0
    7.2250  -24.5208    0.0000 C   0  0
    6.4000  -23.6958    0.0000 O   0  0
    6.4000  -25.3458    0.0000 O   0  0
    7.6356  -25.2376    0.0000 C   0  0
    8.4599  -25.2380    0.0000 C   0  0
    8.8732  -24.5230    0.0000 C   0  0
    8.4563  -23.8061    0.0000 C   0  0
    7.6334  -23.8093    0.0000 C   0  0
    9.6982  -24.5219    0.0000 O   0  0
   10.1116  -25.2358    0.0000 C   0  0
    9.7001  -25.9508    0.0000 C   0  0
    9.2833  -26.6625    0.0000 C   0  0
    8.8664  -27.3744    0.0000 C   0  0
    2.7169  -24.5301    0.0000 O   0  0
    6.2921  -26.5927    0.0000 S   0  0
    7.0042  -27.0042    0.0000 C   0  0
    5.8789  -27.3068    0.0000 O   0  0
    6.7075  -25.8799    0.0000 O   0  0
    7.0039  -27.8292    0.0000 C   0  0
    6.2871  -28.2398    0.0000 C   0  0
    6.2864  -29.0640    0.0000 C   0  0
    7.0013  -29.4776    0.0000 N   0  0
    7.7183  -29.0609    0.0000 C   0  0
    7.7154  -28.2381    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 26 29  2  0
  6  7  1  0
 27 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
  7  8  2  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00104>
5.98716277529483

><pIC50 value against TTDC00150>
6.02227639471115

$$$$

          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
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   -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
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   -0.6375    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
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    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
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   -0.6833    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4333    6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667  -11.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6 33  1  6     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12 44  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  1  2  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 59  1  0     0  0
 23 49  1  0     0  0
 24  7  2  0     0  0
 25  8  2  0     0  0
 26 43  2  0     0  0
 27 41  1  0     0  0
 28 11  2  0     0  0
 29 12  2  0     0  0
 30  7  1  0     0  0
 31  8  1  0     0  0
  5 32  1  1     0  0
 33 51  1  0     0  0
 34 22  2  0     0  0
 35 23  2  0     0  0
 36 10  1  0     0  0
 37  9  2  0     0  0
 38 10  2  0     0  0
 39  9  1  0     0  0
 40 36  2  0     0  0
 41 39  2  0     0  0
 42 37  1  0     0  0
 43 38  1  0     0  0
 44 61  1  0     0  0
 45 11  1  0     0  0
 46 26  1  0     0  0
 47 27  1  0     0  0
 48 22  1  0     0  0
 49 50  1  0     0  0
 50 32  1  0     0  0
 51 48  1  0     0  0
 52 30  1  0     0  0
 53 31  1  0     0  0
 54 14  1  0     0  0
 55 13  1  0     0  0
 56 19  1  0     0  0
 57 58  1  0     0  0
 58 56  2  0     0  0
 59 68  1  0     0  0
 60 23  1  0     0  0
 61 67  1  0     0  0
 62 45  1  0     0  0
 63 47  2  0     0  0
 64 46  1  0     0  0
 65 47  1  0     0  0
 66 46  2  0     0  0
 67 60  1  0     0  0
 68 62  1  0     0  0
 69 55  1  0     0  0
 70 55  1  0     0  0
 71 54  1  0     0  0
 72 54  1  0     0  0
 73 64  2  0     0  0
 74 66  1  0     0  0
 75 63  1  0     0  0
 76 65  2  0     0  0
 77 74  2  0     0  0
 78 76  1  0     0  0
 42 27  2  0     0  0
 78 75  2  0     0  0
 20 57  2  0     0  0
 40 26  1  0     0  0
 73 77  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.0087739243075

><pIC50 value against TTDC00150>
7.46852108295774

$$$$

  SciTegic04021211102D

 36 40  0  0  0  0            999 V2000
   22.4289    3.3601    0.0000 N   0  0
   21.7242    2.9440    0.0000 C   0  0
   21.7373    2.1255    0.0000 C   0  0  2  0  0  0
   22.4451    1.7304    0.0000 C   0  0
   23.5838    1.9676    0.0000 C   0  0
   23.5651    3.1334    0.0000 C   0  0
   23.1374    2.1465    0.0000 C   0  0
   23.1284    2.9525    0.0000 C   0  0
   21.0347    1.7055    0.0000 C   0  0
   20.3179    1.2983    0.0000 C   0  0
   21.7287    1.3124    0.0000 O   0  0
   19.6008    0.8906    0.0000 C   0  0
   18.8895    1.3106    0.0000 C   0  0
   18.1730    0.9035    0.0000 C   0  0
   18.1671    0.0777    0.0000 C   0  0
   18.8838   -0.3393    0.0000 C   0  0
   19.5975    0.0702    0.0000 C   0  0
   17.4498   -0.3314    0.0000 O   0  0
   16.7367    0.0853    0.0000 C   0  0
   16.7436    0.9087    0.0000 C   0  0
   16.0314    1.3253    0.0000 C   0  0
   15.3131    0.9161    0.0000 C   0  0
   15.3114    0.0859    0.0000 C   0  0
   16.0241   -0.3269    0.0000 C   0  0
   14.5988    1.3322    0.0000 C   0  0
   14.6020    2.1588    0.0000 O   0  0
   13.8813    0.9216    0.0000 N   0  0
   13.1670    1.3378    0.0000 C   0  0
   13.1734    2.1628    0.0000 C   0  0
   12.4633    2.5789    0.0000 C   0  0
   11.7432    2.1719    0.0000 N   0  0
   11.7381    1.3442    0.0000 C   0  0
   12.4528    0.9236    0.0000 C   0  0
   11.0302    2.5909    0.0000 C   0  0
   11.0366    3.4179    0.0000 O   0  0
   10.3108    2.1829    0.0000 C   0  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
5.3

><pIC50 value against TTDC00150>
7.4

$$$$

          11280715482D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
   -0.5208    0.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 24  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  6  2  0     0  0
 16 22  2  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
  7 21  1  1     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 30  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 10  1  0     0  0
 28  5  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 32  2  0     0  0
 16 23  1  0     0  0
 24 29  2  0     0  0
  9  8  2  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.75202673363819

><pIC50 value against TTDC00150>
7.25963731050576

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.9917    1.6333    0.0000 S   0  0  3  0  0  0           0  0  0
    0.5542    1.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2667    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7875    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875    2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708    2.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1333   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    2.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  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  7  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22  7  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 19 16  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
7.38195190328791

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    5.3250   -3.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6125   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792   -4.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2542   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -5.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19 27  2  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 17 20  2  0     0  0
  6  7  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
   20.1374  -15.7030    0.0000 N   0  0
   19.4328  -16.1190    0.0000 C   0  0
   19.4460  -16.9373    0.0000 C   0  0  2  0  0  0
   20.1536  -17.3324    0.0000 C   0  0
   21.2920  -17.0952    0.0000 C   0  0
   21.2734  -15.9296    0.0000 C   0  0
   20.8457  -16.9164    0.0000 C   0  0
   20.8368  -16.1104    0.0000 C   0  0
   18.7435  -17.3572    0.0000 C   0  0
   18.0268  -17.7643    0.0000 C   0  0
   19.4372  -17.7503    0.0000 O   0  0
   17.3099  -18.1720    0.0000 C   0  0
   16.5988  -17.7521    0.0000 C   0  0
   15.8823  -18.1591    0.0000 C   0  0
   15.8764  -18.9846    0.0000 C   0  0
   16.5930  -19.4015    0.0000 C   0  0
   17.3065  -18.9922    0.0000 C   0  0
   15.1592  -19.3937    0.0000 O   0  0
   14.4465  -18.9771    0.0000 C   0  0
   14.4533  -18.1539    0.0000 C   0  0
   13.7412  -17.7373    0.0000 C   0  0
   13.0231  -18.1465    0.0000 C   0  0
   13.0214  -18.9764    0.0000 C   0  0
   13.7340  -19.3892    0.0000 C   0  0
   12.3089  -17.7305    0.0000 C   0  0
   12.3121  -16.9040    0.0000 O   0  0
   11.5915  -18.1410    0.0000 N   0  0
   10.8774  -17.7248    0.0000 C   0  0
   10.1600  -18.1353    0.0000 C   0  0
    9.4451  -17.7196    0.0000 C   0  0
    8.7283  -18.1294    0.0000 C   0  0
    8.7246  -18.9568    0.0000 C   0  0
    9.4438  -19.3726    0.0000 C   0  0
   10.1577  -18.9605    0.0000 C   0  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
5.3

><pIC50 value against TTDC00150>
7

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDC00104>
7.31425826139774

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.1792    0.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4750    0.1375    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5375    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.6458   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4375    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 14  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
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  7  9  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 16  1  0     0  0
 13  2  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16  2  1  0     0  0
 17 24  1  0     0  0
 18 12  2  0     0  0
 19  2  1  0     0  0
 20  8  2  0     0  0
 21  8  1  0     0  0
 22  4  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 23  1  0     0  0
 30  7  1  0     0  0
 31  9  1  0     0  0
 32 22  1  0     0  0
 33 14  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 37  1  0     0  0
 37 31  2  0     0  0
 27 26  2  0     0  0
  4 25  1  0     0  0
  7  3  2  0     0  0
 30 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.66414108868018

><pIC50 value against TTDC00150>
6.21968268785985

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00150>
6.57839607313017

$$$$

          11280715132D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    4.7292    0.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0125   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

          11280715482D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
   -0.5208    0.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    0.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5375    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11 25  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  3  1  0     0  0
 16  6  2  0     0  0
 17 23  1  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
  7 22  1  1     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 29  2  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28 10  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 15  2  0     0  0
 34 15  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 31  2  0     0  0
 38 32  2  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 39  1  0     0  0
 17 24  2  0     0  0
 30 25  1  0     0  0
  9  8  2  0     0  0
 37 38  1  0     0  0
 41 40  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00150>
6.65757731917779

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.60205999132796

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   18.9389  -25.2129    0.0000 N   0  0
   19.6574  -24.8077    0.0000 C   0  0
   19.6627  -23.9835    0.0000 C   0  0
   18.9502  -23.5659    0.0000 N   0  0
   18.2308  -23.9785    0.0000 C   0  0
   18.2298  -24.8012    0.0000 C   0  0
    8.9417  -24.4375    0.0000 C   0  0
    8.9417  -25.2625    0.0000 C   0  0
    9.6537  -25.6708    0.0000 O   0  0
   10.3657  -25.2625    0.0000 C   0  0
   10.3657  -24.4375    0.0000 C   0  0
    9.6537  -24.0208    0.0000 C   0  0
    8.9260  -23.6132    0.0000 C   0  0
    8.9146  -22.7882    0.0000 O   0  0
    8.2174  -24.0355    0.0000 N   0  0
    7.4972  -23.6330    0.0000 O   0  0
   10.3625  -23.6042    0.0000 S   0  0
   11.0802  -24.0111    0.0000 C   0  0
   11.0828  -24.8344    0.0000 C   0  0
   11.7997  -25.2412    0.0000 C   0  0
   12.5119  -24.8231    0.0000 C   0  0
   12.5027  -23.9939    0.0000 C   0  0
   11.7853  -23.5908    0.0000 C   0  0
   13.2301  -25.2290    0.0000 N   0  0
   13.2347  -26.0551    0.0000 C   0  0
   13.9488  -26.4610    0.0000 C   0  0
   14.6619  -26.0455    0.0000 C   0  0
   14.6563  -25.2195    0.0000 C   0  0
   13.9376  -24.8091    0.0000 C   0  0
   15.3786  -26.4541    0.0000 C   0  0
   15.3830  -27.2791    0.0000 O   0  0
   16.0908  -26.0378    0.0000 N   0  0
    9.9458  -22.8875    0.0000 O   0  0
   10.7708  -22.8875    0.0000 O   0  0
   16.8053  -26.4516    0.0000 C   0  0
   16.7987  -24.8026    0.0000 C   0  0
   16.0823  -25.2171    0.0000 C   0  0
   17.5152  -25.2135    0.0000 N   0  0
   17.5122  -26.0374    0.0000 C   0  0
  5  6  2  0
 19 20  1  0
  7 12  1  0
 20 21  2  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 23 18  1  0
 10 11  1  0
 21 24  1  0
 24 25  1  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  7  8  1  0
 13 14  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1  2  2  0
 27 30  1  0
 13 15  1  0
 30 31  2  0
  3  4  2  0
 30 32  1  0
 15 16  1  0
 17 33  2  0
 17 34  2  0
 32 35  1  0
 12 17  1  0
  4  5  1  0
 17 18  1  0
 32 37  1  0
 35 39  1  0
 38 36  1  0
 36 37  1  0
 38 39  1  0
  2  3  1  0
 18 19  2  0
 38  6  1  0
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDC00150>
7.57186520597121

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   13.4250  -13.6125    0.0000 C   0  0
   12.7083  -14.0208    0.0000 C   0  0
   12.7037  -14.8411    0.0000 C   0  0
   13.4139  -15.2592    0.0000 O   0  0
   14.1306  -14.8509    0.0000 C   0  0
   14.1370  -14.0244    0.0000 C   0  0
   14.8569  -13.6125    0.0000 C   0  0
   14.8557  -14.4398    0.0000 C   0  0
   15.5706  -14.8527    0.0000 C   0  0
   16.2870  -14.4394    0.0000 C   0  0
   16.2841  -13.6088    0.0000 C   0  0
   15.5688  -13.1997    0.0000 C   0  0
   16.9998  -14.8545    0.0000 N   0  0
   16.9991  -15.6805    0.0000 C   0  0
   17.7101  -16.0917    0.0000 C   0  0
   18.4264  -15.6816    0.0000 C   0  0
   18.4271  -14.8557    0.0000 C   0  0
   17.7115  -14.4398    0.0000 C   0  0
   19.1361  -16.0916    0.0000 C   0  0
   19.1329  -16.9177    0.0000 C   0  0
   19.8456  -17.3317    0.0000 C   0  0
   20.5620  -16.9208    0.0000 C   0  0
   20.5612  -16.0915    0.0000 C   0  0
   19.8479  -15.6812    0.0000 C   0  0
   14.1423  -13.2001    0.0000 S   0  0
   12.7134  -13.2005    0.0000 C   0  0
   11.9990  -13.6131    0.0000 N   0  0
   12.7132  -12.3755    0.0000 O   0  0
   11.2844  -13.2008    0.0000 O   0  0
   13.5542  -12.6125    0.0000 O   0  0
   14.7250  -12.6125    0.0000 O   0  0
   19.8474  -14.8562    0.0000 O   0  0
   21.2761  -17.3339    0.0000 O   0  0
   21.2754  -18.1589    0.0000 C   0  0
   20.5617  -14.4433    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
  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
 22 33  1  0
 14 15  1  0
 33 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
5.75696195131371

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.89962945488244

><pIC50 value against TTDC00150>
8.13667713987954

$$$$

          11280715162D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.2417    1.8208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3667    0.9958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167    0.6333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  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  1  0     0  0
 12  4  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 21  2  0     0  0
  3  5  1  0     0  0
 11 16  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.17587416608345

><pIC50 value against TTDC00150>
6.04383156952464

$$$$

          08180812482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.39794000867204

$$$$

  SciTegic04021211102D

 31 34  0  0  0  0            999 V2000
    4.7971  -28.4620    0.0000 N   0  0
    4.0923  -28.8782    0.0000 C   0  0
    4.1054  -29.6967    0.0000 C   0  0  2  0  0  0
    4.8133  -30.0919    0.0000 C   0  0
    5.9521  -29.8546    0.0000 C   0  0
    5.9334  -28.6887    0.0000 C   0  0
    5.5057  -29.6758    0.0000 C   0  0
    5.4967  -28.8696    0.0000 C   0  0
    3.4028  -30.1167    0.0000 C   0  0
    2.6859  -30.5240    0.0000 C   0  0
    4.0968  -30.5099    0.0000 O   0  0
    1.9687  -30.9318    0.0000 C   0  0
    1.2574  -30.5117    0.0000 C   0  0
    0.5408  -30.9188    0.0000 C   0  0
    0.5349  -31.7447    0.0000 C   0  0
    1.2516  -32.1617    0.0000 C   0  0
    1.9654  -31.7522    0.0000 C   0  0
   -0.1825  -32.1538    0.0000 O   0  0
   -0.8956  -31.7371    0.0000 C   0  0
   -0.8887  -30.9137    0.0000 C   0  0
   -1.6009  -30.4970    0.0000 C   0  0
   -2.3193  -30.9062    0.0000 C   0  0
   -2.3210  -31.7365    0.0000 C   0  0
   -1.6082  -32.1493    0.0000 C   0  0
   -3.0337  -30.4901    0.0000 C   0  0
   -3.0305  -29.6634    0.0000 O   0  0
   -3.7513  -30.9007    0.0000 N   0  0
   -4.4657  -30.4845    0.0000 C   0  0  2  0  0  0
   -4.4625  -29.6578    0.0000 C   0  0
   -5.1833  -30.8951    0.0000 C   0  0
   -5.8977  -30.4789    0.0000 C   0  0
 14 15  2  0
  4  7  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  1
 13 14  1  0
 28 30  1  0
  1  6  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
5.2

><pIC50 value against TTDC00150>
7.3

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -4.3542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.6542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  7 17  1  0     0  0
 26 27  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00150>
5.85387196432176

$$$$

  SciTegic01161211243D

 40 43  0  0  0  0            999 V2000
   12.8267  -23.1787    0.0000 C   0  0
   11.9993  -23.1756    0.0000 C   0  0
   11.5848  -23.8895    0.0000 C   0  0
   11.9965  -24.6069    0.0000 C   0  0
   12.8271  -24.6059    0.0000 C   0  0
   13.2378  -23.8915    0.0000 C   0  0
   14.0628  -23.8909    0.0000 C   0  0
   14.4720  -24.6046    0.0000 C   0  0
   15.2962  -24.6044    0.0000 C   0  0
   15.7091  -23.8890    0.0000 C   0  0
   15.2916  -23.1725    0.0000 C   0  0
   14.4687  -23.1763    0.0000 N   0  0
   16.5341  -23.8874    0.0000 N   0  0
   16.9496  -24.6000    0.0000 C   0  0
   17.7746  -24.5965    0.0000 C   0  0
   16.5402  -25.3163    0.0000 O   0  0
   18.2631  -25.2577    0.0000 O   0  0
   18.2574  -23.9228    0.0000 C   0  0
   19.0431  -24.1744    0.0000 C   0  0
   19.0433  -24.9982    0.0000 C   0  0
   19.7556  -25.4081    0.0000 C   0  0
   20.4683  -24.9954    0.0000 C   0  0
   20.4641  -24.1685    0.0000 C   0  0
   19.7512  -23.7623    0.0000 C   0  0
   10.7598  -23.8875    0.0000 S   0  0
   10.7542  -23.0583    0.0000 O   0  0
   10.7718  -24.7121    0.0000 N   0  0
   10.1041  -25.1967    0.0000 C   0  0  2  0  0  0
   10.1034  -26.0217    0.0000 C   0  0
    9.3886  -26.4336    0.0000 C   0  0
   10.8175  -26.4348    0.0000 O   0  0
    9.3900  -24.7836    0.0000 C   0  0
    9.3907  -23.9586    0.0000 O   0  0
    8.6752  -25.1955    0.0000 O   0  0
    9.9333  -23.8833    0.0000 O   0  0
   19.7474  -22.9373    0.0000 N   0  0
   20.4600  -22.5215    0.0000 S   0  0
   21.1763  -22.9308    0.0000 C   0  0
   19.8708  -21.9333    0.0000 O   0  0
   20.8667  -21.8042    0.0000 O   0  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  2  0
  3 25  1  0
 12  7  1  0
 25 26  2  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  1
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  2  0
 14 16  2  0
 32 34  1  0
 19 18  1  0
 25 35  2  0
  7  8  2  0
 24 36  1  0
 17 20  1  0
 36 37  1  0
 37 38  1  0
 15 17  1  0
 37 39  2  0
 18 15  2  0
 37 40  2  0
M  END

><pIC50 value against TTDC00104>
5.04624030826677

><pIC50 value against TTDC00150>
7.45593195564972

$$$$

  SciTegic02131210002D

 29 30  0  0  0  0            999 V2000
   12.0841  -16.1803    0.0000 O   0  0
   11.6758  -15.4678    0.0000 S   0  0
   11.2629  -16.1776    0.0000 O   0  0
   10.2507  -15.4719    0.0000 C   0  0  1  0  0  0
   10.9653  -15.0593    0.0000 N   0  0
   10.9644  -14.2343    0.0000 C   0  0
    9.5362  -15.0593    0.0000 C   0  0
   10.2507  -16.2969    0.0000 C   0  0
    9.5362  -14.2343    0.0000 O   0  0
    8.8217  -15.4719    0.0000 N   0  0
    8.1072  -15.0593    0.0000 O   0  0
   12.3943  -15.0586    0.0000 C   0  0
   13.1047  -15.4736    0.0000 C   0  0
   13.0988  -13.8235    0.0000 C   0  0
   12.3880  -14.2380    0.0000 C   0  0
   13.8186  -14.2354    0.0000 C   0  0
   13.8151  -15.0575    0.0000 C   0  0
   14.5242  -15.4698    0.0000 C   0  0
   15.2373  -15.0611    0.0000 C   0  0
   15.2368  -14.2358    0.0000 C   0  0
   14.5270  -13.8273    0.0000 C   0  0
   11.6785  -13.8211    0.0000 C   0  0
   11.6777  -12.9960    0.0000 C   0  0
   12.3918  -12.5828    0.0000 C   0  0
   10.9628  -12.5842    0.0000 C   0  0
    9.5362  -16.7095    0.0000 C   0  0
   10.9653  -16.7095    0.0000 C   0  0
   15.9509  -13.8227    0.0000 O   0  0
   16.6658  -14.2345    0.0000 C   0  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDC00150>
8.88605664769316

$$$$

          11280714452D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.1125   -6.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1125   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6625   -8.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -9.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.0292    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 14  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 26  1  0     0  0
  8  7  3  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 27  1  0     0  0
 12 20  2  0     0  0
 13 12  1  0     0  0
 14 25  1  0     0  0
 15 24  1  0     0  0
 16  4  1  0     0  0
 17  5  2  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26  3  1  0     0  0
 27  8  1  0     0  0
 28  5  1  0     0  0
 29 30  2  0     0  0
 30 23  1  0     0  0
 31 22  2  0     0  0
 32 29  1  0     0  0
 33 16  2  0     0  0
 34 16  1  0     0  0
 35 32  1  0     0  0
 36 34  2  0     0  0
 37 33  1  0     0  0
 38 36  1  0     0  0
 12 21  1  0     0  0
 31 29  1  0     0  0
 15  4  1  0     0  0
 37 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26201267366657

><pIC50 value against TTDC00150>
6.12

$$$$

          11280714452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.2167   -4.3042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3542   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  6  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 12  2  0     0  0
 19 25  1  0     0  0
 20  3  1  0     0  0
 21  9  1  0     0  0
 22  5  1  0     0  0
 23 26  2  0     0  0
 24 15  1  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
 27 17  2  0     0  0
 28 23  1  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 24 19  2  0     0  0
 27 23  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
6.9

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
5.03621217265444

><pIC50 value against TTDC00150>
8.43179827593301

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00150>
7.15490195998574

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.36151074304536

><pIC50 value against TTDC00150>
5.03905380426617

$$$$

  SciTegic04021211102D

 38 42  0  0  0  0            999 V2000
   21.9113   -2.3240    0.0000 N   0  0
   21.2070   -2.7398    0.0000 C   0  0
   21.2201   -3.5579    0.0000 C   0  0  2  0  0  0
   21.9275   -3.9529    0.0000 C   0  0
   23.0656   -3.7157    0.0000 C   0  0
   23.0470   -2.5505    0.0000 C   0  0
   22.6195   -3.5370    0.0000 C   0  0
   22.6105   -2.7312    0.0000 C   0  0
   20.5179   -3.9777    0.0000 C   0  0
   19.8014   -4.3847    0.0000 C   0  0
   21.2115   -4.3706    0.0000 O   0  0
   19.0847   -4.7922    0.0000 C   0  0
   18.3738   -4.3723    0.0000 C   0  0
   17.6576   -4.7792    0.0000 C   0  0
   17.6518   -5.6047    0.0000 C   0  0
   18.3680   -6.0214    0.0000 C   0  0
   19.0814   -5.6122    0.0000 C   0  0
   16.9348   -6.0136    0.0000 O   0  0
   16.2221   -5.5971    0.0000 C   0  0
   16.2290   -4.7740    0.0000 C   0  0
   15.5172   -4.3577    0.0000 C   0  0
   14.7992   -4.7667    0.0000 C   0  0
   14.7976   -5.5963    0.0000 C   0  0
   15.5099   -6.0089    0.0000 C   0  0
   14.0853   -4.3507    0.0000 C   0  0
   14.0885   -3.5245    0.0000 O   0  0
   13.3681   -4.7611    0.0000 N   0  0
   12.6542   -4.3452    0.0000 C   0  0
   11.9370   -4.7555    0.0000 C   0  0
   11.2225   -4.3399    0.0000 C   0  0
   10.5057   -4.7495    0.0000 C   0  0
   10.5020   -5.5767    0.0000 C   0  0
   11.2210   -5.9925    0.0000 C   0  0
   11.9348   -5.5805    0.0000 C   0  0
    9.7926   -4.3337    0.0000 O   0  0
    9.0760   -4.7432    0.0000 C   0  0
   11.2207   -6.8230    0.0000 O   0  0
   11.9399   -7.2386    0.0000 C   0  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 31 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 33 37  1  0
  1  8  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.3

$$$$

          11280715412D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDC00150>
7.10790539730952

$$$$

  SciTegic01161211262D

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
8

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          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
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    6.4167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5167    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000    2.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9083   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  9  4  1  6     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  8  1  6     0  0
  5 11  1  1     0  0
 12 18  1  0     0  0
 13  2  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 33  2  0     0  0
 23 32  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 11  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 17  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35  6  1  0     0  0
 36  7  1  0     0  0
 37 36  2  0     0  0
 38 35  2  0     0  0
  6  7  2  0     0  0
  9 12  1  0     0  0
 37 38  1  0     0  0
 23 19  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.11918640771921

><pIC50 value against TTDC00150>
6.09258863922541

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
6.99

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   10.0505   -6.3999    0.0000 C   0  0
   10.4591   -7.1201    0.0000 C   0  0
   11.2805   -7.1235    0.0000 C   0  0
   11.6981   -6.4116    0.0000 N   0  0
   11.2880   -5.6946    0.0000 C   0  0
   10.4604   -5.6895    0.0000 C   0  0
   12.5231   -6.4162    0.0000 S   0  0
   12.9317   -7.1329    0.0000 C   0  0
   12.3052   -5.6156    0.0000 O   0  0
   13.2315   -5.9969    0.0000 O   0  0
   13.7566   -7.1374    0.0000 C   0  0  1  0  0  0
   13.3450   -7.8567    0.0000 N   0  0
   14.1731   -6.4252    0.0000 C   0  0
   14.9981   -6.4298    0.0000 C   0  0  1  0  0  0
   15.4146   -5.7176    0.0000 C   0  0
   15.4067   -7.1466    0.0000 C   0  0
   16.2397   -5.7248    0.0000 N   0  0
   16.6561   -5.0135    0.0000 C   0  0
   16.2475   -4.2958    0.0000 C   0  0
   15.4182   -4.2938    0.0000 C   0  0
   15.0056   -5.0058    0.0000 N   0  0
   16.6630   -3.5830    0.0000 F   0  0
   14.4651   -7.5497    0.0000 C   0  0
   13.7602   -8.5697    0.0000 C   0  0
   12.5200   -7.8598    0.0000 O   0  0
   14.5852   -8.5666    0.0000 O   0  0
    9.2255   -6.3970    0.0000 C   0  0
    8.8156   -5.6810    0.0000 C   0  0
    7.9906   -5.6781    0.0000 C   0  0
    7.5837   -4.9594    0.0000 C   0  0
    6.7594   -4.9560    0.0000 C   0  0
    6.3435   -5.6696    0.0000 C   0  0
    6.7578   -6.3879    0.0000 C   0  0
    7.5808   -6.3877    0.0000 C   0  0
    8.0006   -4.2475    0.0000 Cl  0  0
    5.5184   -5.6677    0.0000 S   0  0
    5.1076   -4.9523    0.0000 C   0  0
    4.8023   -6.0748    0.0000 O   0  0
    5.5144   -6.4912    0.0000 O   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  2  0
 18 19  2  0
 36 39  2  0
M  END

><pIC50 value against TTDC00104>
6.74472749489669

><pIC50 value against TTDC00150>
6.45593195564972

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   -1.0751  -21.1559    0.0000 O   0  0
   -1.4834  -20.4433    0.0000 S   0  0
   -1.8963  -21.1532    0.0000 O   0  0
   -2.9085  -20.4474    0.0000 C   0  0  1  0  0  0
   -2.1941  -20.0349    0.0000 N   0  0
   -2.1949  -19.2098    0.0000 C   0  0
   -3.6231  -20.0349    0.0000 C   0  0
   -2.9085  -21.2725    0.0000 C   0  0
   -3.6231  -19.2098    0.0000 O   0  0
   -4.3376  -20.4474    0.0000 N   0  0
   -5.0521  -20.0349    0.0000 O   0  0
   -3.6231  -21.6850    0.0000 C   0  0
   -2.1941  -21.6850    0.0000 C   0  0
   -0.7650  -20.0342    0.0000 C   0  0
   -0.0546  -20.4491    0.0000 C   0  0
   -0.0604  -18.7990    0.0000 C   0  0
   -0.7714  -19.2135    0.0000 C   0  0
    0.6594  -19.2109    0.0000 C   0  0
    0.6559  -20.0331    0.0000 C   0  0
    1.3650  -20.4453    0.0000 C   0  0
    2.0781  -20.0367    0.0000 C   0  0
    2.0776  -19.2113    0.0000 C   0  0
    1.3678  -18.8028    0.0000 C   0  0
   -1.4807  -18.7966    0.0000 C   0  0
   -1.4816  -17.9715    0.0000 C   0  0
   -0.7675  -17.5583    0.0000 C   0  0
   -2.1965  -17.5597    0.0000 C   0  0
  2 14  1  0
  4  8  1  6
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00104>
6.41566877563247

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.3792    1.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.9500    1.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 18  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 24  2  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20 22  2  0     0  0
 21  2  1  0     0  0
 22 14  1  0     0  0
 23 13  2  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26 11  1  0     0  0
 27 10  2  0     0  0
 28 16  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 23 20  1  0     0  0
 16 10  1  0     0  0
 34 35  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
8.85387196432176

$$$$

  SciTegic02131210002D

 28 29  0  0  0  0            999 V2000
   11.5176   -0.8251    0.0000 O   0  0
   11.1091   -0.1125    0.0000 S   0  0
   10.6963   -0.8225    0.0000 O   0  0
    9.6840   -0.1167    0.0000 C   0  0  1  0  0  0
   10.3986    0.2958    0.0000 N   0  0
   10.3978    1.1209    0.0000 C   0  0
    8.9696    0.2958    0.0000 C   0  0
    9.6840   -0.9418    0.0000 C   0  0
    8.9696    1.1209    0.0000 O   0  0
    8.2550   -0.1167    0.0000 N   0  0
    7.5405    0.2958    0.0000 O   0  0
   11.8276    0.2965    0.0000 C   0  0
   12.5380   -0.1183    0.0000 C   0  0
   12.5321    1.5318    0.0000 C   0  0
   11.8213    1.1173    0.0000 C   0  0
   13.2519    1.1198    0.0000 C   0  0
   13.2484    0.2977    0.0000 C   0  0
   13.9575   -0.1146    0.0000 C   0  0
   14.6706    0.2941    0.0000 C   0  0
   14.6701    1.1194    0.0000 C   0  0
   13.9604    1.5279    0.0000 C   0  0
   11.1118    1.5341    0.0000 C   0  0
   11.1110    2.3592    0.0000 C   0  0
   11.8252    2.7725    0.0000 C   0  0
   10.3961    2.7710    0.0000 C   0  0
    8.9696   -1.3543    0.0000 C   0  0
   10.3986   -1.3543    0.0000 C   0  0
    9.6799   -1.7668    0.0000 C   0  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
  8 28  1  0
M  END

><pIC50 value against TTDC00104>
5.43533393574791

><pIC50 value against TTDC00150>
7.46852108295774

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.3767507096021

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.46218090492673

><pIC50 value against TTDC00150>
7.13076828026902

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.12147820449879

><pIC50 value against TTDC00150>
8

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.23582386760967

><pIC50 value against TTDC00150>
6.85387196432176

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
7.62893213772826

><pIC50 value against TTDC00150>
8.76955107862173

$$$$

  SciTegic04021211102D

 38 42  0  0  0  0            999 V2000
   10.6472  -18.7497    0.0000 O   0  0
    9.8505  -18.5388    0.0000 S   0  0
   10.0662  -19.3342    0.0000 O   0  0
   20.5465  -14.0405    0.0000 N   0  0
   19.8419  -14.4564    0.0000 C   0  0
   19.8550  -15.2748    0.0000 C   0  0  2  0  0  0
   20.5627  -15.6700    0.0000 C   0  0
   21.7012  -15.4328    0.0000 C   0  0
   21.6824  -14.2672    0.0000 C   0  0
   21.2548  -15.2540    0.0000 C   0  0
   21.2459  -14.4479    0.0000 C   0  0
   19.1525  -15.6947    0.0000 C   0  0
   18.4358  -16.1020    0.0000 C   0  0
   19.8462  -16.0879    0.0000 O   0  0
   17.7188  -16.5097    0.0000 C   0  0
   17.0076  -16.0896    0.0000 C   0  0
   16.2911  -16.4967    0.0000 C   0  0
   16.2852  -17.3223    0.0000 C   0  0
   17.0019  -17.7392    0.0000 C   0  0
   17.7154  -17.3298    0.0000 C   0  0
   15.5680  -17.7315    0.0000 O   0  0
   14.8552  -17.3149    0.0000 C   0  0
   14.8620  -16.4915    0.0000 C   0  0
   14.1499  -16.0750    0.0000 C   0  0
   13.4317  -16.4842    0.0000 C   0  0
   13.4300  -17.3141    0.0000 C   0  0
   14.1427  -17.7269    0.0000 C   0  0
   12.7174  -16.0680    0.0000 C   0  0
   12.7207  -15.2415    0.0000 O   0  0
   12.0000  -16.4785    0.0000 N   0  0
   11.2858  -16.0624    0.0000 C   0  0
   10.5684  -16.4729    0.0000 C   0  0
    9.8535  -16.0571    0.0000 C   0  0
    9.1366  -16.4670    0.0000 C   0  0
    9.1329  -17.2944    0.0000 C   0  0
    9.8522  -17.7103    0.0000 C   0  0
   10.5661  -17.2981    0.0000 C   0  0
    9.1321  -18.9564    0.0000 C   0  0
 18 19  1  0
  4  9  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  3  2  2  0
 23 24  1  0
  6 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  3  0
 26 27  2  0
 27 22  1  0
  2  1  2  0
 25 28  1  0
  6 14  1  1
 28 29  2  0
  4  5  1  0
 28 30  1  0
 13 15  1  0
 30 31  1  0
  5  6  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
  6  7  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
  7  8  1  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
 36  2  1  0
  8  9  1  0
  2 38  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.5

$$$$

          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
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   -0.6583    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  4  1  0     0  0
 14 21  2  0     0  0
 15 22  1  0     0  0
 16  7  2  0     0  0
 17 23  1  0     0  0
 18  3  1  0     0  0
 19  6  2  0     0  0
 20  6  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 10  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 20  2  0     0  0
 27 33  1  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 15  1  0     0  0
 31 24  1  0     0  0
 32 34  1  0     0  0
 33 18  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 39  2  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 24 25  2  0     0  0
 12 14  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00150>
8.63827216398241

$$$$

  CDK    9/16/09,10:7

 39 42  0  0  0  0  0  0  0  0999 V2000
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   -3.2368   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0 
 14 15  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 26  1  0  0  0  0 
 22 27  2  0  0  0  0 
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 16 11  1  0  0  0  0 
  5 11  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 17  1  0  0  0  0 
  5  6  2  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  2  0  0  0  0 
 17 19  2  0  0  0  0 
 11 12  2  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
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 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29  1  1  0  0  0  0 
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 30 31  1  0  0  0  0 
  3 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 30  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 21 22  1  0  0  0  0 
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 33 35  1  0  0  0  0 
 21 23  1  1  0  0  0 
 35 36  1  0  0  0  0 
 13 14  2  0  0  0  0 
 36 37  1  0  0  0  0 
 23 24  1  0  0  0  0 
 37 38  1  0  0  0  0 
  6  7  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

          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
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    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
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    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
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    5.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 15 17  2  0     0  0
 19 10  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          11280715312D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.7292   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -2.0625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2500   -3.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9792   -4.0042    0.0000 S   0  0  3  0  0  0           0  0  0
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    5.3375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  3  7  1  6     0  0
  5  8  1  1     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
  5  7  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00150>
9.18045606445813

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.16115090926274

><pIC50 value against TTDC00150>
7.10237290870956

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
7.67571754470231

><pIC50 value against TTDC00150>
8.56863623584101

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.8542   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3375   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -8.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.43179827593301

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00150>
6.18708664335714

$$$$

  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
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    9.1456  -26.3152    0.0000 C   0  0
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    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
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   12.7152  -25.0726    0.0000 C   0  0
   11.9950  -24.6614    0.0000 C   0  0
   11.2847  -25.0767    0.0000 C   0  0
    6.9948  -27.5493    0.0000 C   0  0
    7.7076  -27.9603    0.0000 C   0  0
   13.4285  -24.6580    0.0000 C   0  0
   14.1441  -25.0685    0.0000 C   0  0
   13.4261  -23.8330    0.0000 C   0  0
    6.2797  -27.9608    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 27 32  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.56863623584101

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    4.9792   -2.5708    0.0000 C   0  0
    4.2625   -2.9792    0.0000 C   0  0
    4.2578   -3.7994    0.0000 C   0  0
    4.9681   -4.2176    0.0000 O   0  0
    5.6848   -3.8092    0.0000 C   0  0
    5.6912   -2.9828    0.0000 C   0  0
    6.4111   -2.5708    0.0000 C   0  0
    6.4099   -3.3982    0.0000 C   0  0
    7.1247   -3.8110    0.0000 C   0  0
    7.8412   -3.3977    0.0000 C   0  0
    7.8383   -2.5672    0.0000 C   0  0
    7.1229   -2.1580    0.0000 C   0  0
    8.5540   -3.8128    0.0000 N   0  0
    8.5533   -4.6388    0.0000 C   0  0
    9.2643   -5.0501    0.0000 C   0  0
    9.9805   -4.6400    0.0000 C   0  0
    9.9812   -3.8140    0.0000 C   0  0
    9.2657   -3.3982    0.0000 C   0  0
   10.6903   -5.0500    0.0000 C   0  0
   10.6871   -5.8761    0.0000 C   0  0
   11.3998   -6.2901    0.0000 C   0  0
   12.1162   -5.8791    0.0000 C   0  0
   12.1153   -5.0498    0.0000 C   0  0
   11.4020   -4.6396    0.0000 C   0  0
    5.6965   -2.1585    0.0000 S   0  0
    4.2676   -2.1588    0.0000 C   0  0
    3.5532   -2.5715    0.0000 N   0  0
    4.2674   -1.3338    0.0000 O   0  0
    2.8386   -2.1592    0.0000 O   0  0
    5.1083   -1.5708    0.0000 O   0  0
    6.2792   -1.5708    0.0000 O   0  0
   11.4016   -3.8146    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
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00150>
7.48545224733971

$$$$

  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
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 22 23  1  0
 44 45  2  0
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 46 47  2  0
 47 43  1  0
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 46 48  1  0
 23 24  2  0
 48 49  1  0
 49  1  1  0
  1 50  1  0
 24 25  1  0
 50 51  2  0
  8 13  2  0
 51 52  1  0
 25 26  2  0
 52 53  2  0
 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.63827216398241

$$$$

  CDK    5/12/10,14:52
 
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.4992   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.2047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  8 24  1  0  0  0  0 
 10 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  1  0  0  0  0 
 23 13  1  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDC00150>
5.10237290870956

$$$$

          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
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    3.3500   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 21  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26  5  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
  9 27  1  0     0  0
 12 20  1  0     0  0
M  CHG  4   3   1   4   1  13  -1  14  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

          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
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  5  3  1  0     0  0
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  7  6  1  0     0  0
  8  9  1  1     0  0
  9  1  1  0     0  0
  6 10  1  6     0  0
 11  5  2  0     0  0
  7 12  1  1     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 29  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 11  4  1  0     0  0
  7 14  1  0     0  0
 34 32  2  0     0  0
 21 16  2  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.12901118623942

><pIC50 value against TTDC00150>
8.72124639904717

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  4  3  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  7  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 20  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 25  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 18  1  0     0  0
 28 18  2  0     0  0
 29 22  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
 13 21  1  0     0  0
 22 26  2  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.05060999335509

$$$$

  SciTegic04021211102D

 35 39  0  0  0  0            999 V2000
   -6.5155  -20.6009    0.0000 O   0  0
   -6.0982  -19.8885    0.0000 S   0  0
   -6.9319  -19.8834    0.0000 O   0  0
    4.5956  -17.8733    0.0000 N   0  0
    3.8908  -18.2894    0.0000 C   0  0
    3.9040  -19.1080    0.0000 C   0  0  2  0  0  0
    4.6117  -19.5032    0.0000 C   0  0
    5.7505  -19.2659    0.0000 C   0  0
    5.7318  -18.1000    0.0000 C   0  0
    5.3041  -19.0870    0.0000 C   0  0
    5.2952  -18.2809    0.0000 C   0  0
    3.2013  -19.5280    0.0000 C   0  0
    2.4843  -19.9353    0.0000 C   0  0
    3.8952  -19.9212    0.0000 O   0  0
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    1.0559  -19.9230    0.0000 C   0  0
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    0.3333  -21.1560    0.0000 C   0  0
    1.0500  -21.5730    0.0000 C   0  0
    1.7638  -21.1635    0.0000 C   0  0
   -0.3841  -21.5651    0.0000 O   0  0
   -1.0972  -21.1484    0.0000 C   0  0
   -1.0903  -20.3249    0.0000 C   0  0
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   -2.5209  -20.3175    0.0000 C   0  0
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   -3.2353  -19.9014    0.0000 C   0  0
   -3.2320  -19.0747    0.0000 O   0  0
   -3.9529  -20.3120    0.0000 N   0  0
   -4.6672  -19.8958    0.0000 C   0  0
   -4.6607  -19.0707    0.0000 C   0  0
   -5.3710  -18.6546    0.0000 C   0  0
   -6.0910  -19.0616    0.0000 C   0  0
   -5.3815  -20.3100    0.0000 C   0  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  9  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  3  2  2  0
 23 24  1  0
  6 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  3  0
 26 27  2  0
 27 22  1  0
  2  1  2  0
 25 28  1  0
  6 14  1  1
 28 29  2  0
  4  5  1  0
 28 30  1  0
 13 15  1  0
 30 31  1  0
 31 32  1  0
  5  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 31 35  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
M  END

><pIC50 value against TTDC00104>
5.6

><pIC50 value against TTDC00150>
8

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDC00150>
6.18708664335714

$$$$

  SciTegic04021211102D

 38 43  0  0  0  0            999 V2000
    5.4236   -9.4040    0.0000 N   0  0
    4.7184   -9.8203    0.0000 C   0  0
    4.7316  -10.6394    0.0000 C   0  0  2  0  0  0
    5.4398  -11.0348    0.0000 C   0  0
    6.5793  -10.7974    0.0000 C   0  0
    6.5605   -9.6308    0.0000 C   0  0
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    4.0286  -11.0597    0.0000 C   0  0
    3.3112  -11.4671    0.0000 C   0  0
    4.7228  -11.4531    0.0000 O   0  0
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    1.8819  -11.4548    0.0000 C   0  0
    1.1648  -11.8621    0.0000 C   0  0
    1.1589  -12.6885    0.0000 C   0  0
    1.8762  -13.1058    0.0000 C   0  0
    2.5903  -12.6961    0.0000 C   0  0
    0.4411  -13.0979    0.0000 O   0  0
   -0.2723  -12.6810    0.0000 C   0  0
   -0.2654  -11.8569    0.0000 C   0  0
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   -1.6969  -11.8496    0.0000 C   0  0
   -1.6985  -12.6802    0.0000 C   0  0
   -0.9854  -13.0933    0.0000 C   0  0
   -2.4117  -11.4332    0.0000 C   0  0
   -2.4085  -10.6059    0.0000 O   0  0
   -3.1298  -11.8440    0.0000 N   0  0
   -3.8445  -11.4276    0.0000 C   0  0
   -4.5625  -11.8384    0.0000 C   0  0
   -5.9992  -12.6605    0.0000 N   0  0
   -5.2793  -13.0769    0.0000 C   0  0
   -4.5648  -12.6643    0.0000 C   0  0
   -5.9954  -11.8324    0.0000 C   0  0
   -5.2826  -11.4216    0.0000 C   0  0
   -5.2830  -10.6005    0.0000 C   0  0
   -5.9957  -10.1896    0.0000 C   0  0
   -6.7092  -10.6056    0.0000 C   0  0
   -6.7053  -11.4252    0.0000 C   0  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 29 34  2  0
 13 14  1  0
 33 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
 32 29  1  0
  4  7  1  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 36 37  1  0
  1  8  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
5.7

><pIC50 value against TTDC00150>
7.7

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.82973828460504

><pIC50 value against TTDC00150>
5.67

$$$$

          11280715162D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.6667    0.1458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  3  5  1  0     0  0
 11 14  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.54515513999149

><pIC50 value against TTDC00150>
6.68613277963085

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00150>
8.08092190762393

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.99567862621736

><pIC50 value against TTDC00150>
7.99567862621736

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

  SciTegic10191216002D

 37 39  0  0  0  0            999 V2000
   13.9253  -21.4334    0.0000 C   0  0
   13.9253  -22.2631    0.0000 C   0  0
   14.6399  -22.6756    0.0000 N   0  0
   15.3589  -22.2631    0.0000 C   0  0
   15.3589  -21.4334    0.0000 C   0  0
   14.6399  -21.0164    0.0000 C   0  0
   13.9208  -20.6038    0.0000 C   0  0
   13.2074  -21.0184    0.0000 N   0  0
   13.9185  -19.7788    0.0000 O   0  0
   12.4917  -20.6078    0.0000 O   0  0
   15.3463  -20.5992    0.0000 C   0  0
   16.0649  -21.0047    0.0000 S   0  0
   16.7718  -21.4152    0.0000 C   0  0
   16.4746  -20.2887    0.0000 O   0  0
   15.6617  -21.7246    0.0000 O   0  0
   16.7672  -22.2336    0.0000 C   0  0
   17.4733  -22.6440    0.0000 C   0  0
   18.1832  -22.2368    0.0000 C   0  0
   18.1825  -21.4150    0.0000 C   0  0
   17.4757  -21.0085    0.0000 C   0  0
   14.6387  -23.5007    0.0000 S   0  0
   15.4638  -23.5050    0.0000 O   0  0
   13.8136  -23.5009    0.0000 O   0  0
   18.8974  -22.6500    0.0000 O   0  0
   19.6123  -22.2382    0.0000 C   0  0
   20.3264  -22.6514    0.0000 C   0  0
   21.0346  -23.0607    0.0000 C   0  0
   21.7452  -23.4732    0.0000 C   0  0
   14.6312  -24.3212    0.0000 C   0  0
   15.3420  -24.7403    0.0000 C   0  0
   15.3344  -25.5653    0.0000 N   0  0
   14.6150  -25.9674    0.0000 C   0  0
   14.6056  -26.7889    0.0000 C   0  0
   15.3145  -27.2118    0.0000 O   0  0
   16.0345  -26.8070    0.0000 C   0  0
   16.0457  -25.9794    0.0000 C   0  0
   13.9130  -24.7272    0.0000 C   0  0
  7  9  2  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 13  1  0
  8 10  1  0
  3 21  1  0
  3  4  1  0
 21 22  2  0
  6 11  1  0
 21 23  2  0
  4  5  1  0
 18 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  3  0
 27 28  1  0
 12 14  2  0
 21 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  1  0
 31 32  1  0
  1  2  1  0
 13 16  2  0
  7  8  1  0
 16 17  1  0
  1  6  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
 29 37  1  0
M  END

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00150>
6.88605664769316

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.4089353929735

><pIC50 value against TTDC00150>
7.36653154442041

$$$$

  CDK    9/16/09,9:54

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

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.48148606012211

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.75696195131371

><pIC50 value against TTDC00150>
6.64

$$$$

  SciTegic04021211102D

 38 42  0  0  0  0            999 V2000
    6.4066  -10.2563    0.0000 N   0  0
    5.7021  -10.6721    0.0000 C   0  0
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    6.4227  -11.8854    0.0000 C   0  0
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    5.0129  -11.9101    0.0000 C   0  0
    4.2962  -12.3173    0.0000 C   0  0
    5.7065  -12.3032    0.0000 O   0  0
    3.5794  -12.7249    0.0000 C   0  0
    2.8685  -12.3049    0.0000 C   0  0
    2.1522  -12.7118    0.0000 C   0  0
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    2.8627  -13.9541    0.0000 C   0  0
    3.5761  -13.5448    0.0000 C   0  0
    1.4293  -13.9463    0.0000 O   0  0
    0.7165  -13.5299    0.0000 C   0  0
    0.7233  -12.7067    0.0000 C   0  0
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   -0.7066  -12.6994    0.0000 C   0  0
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    0.0043  -13.9417    0.0000 C   0  0
   -1.4206  -12.2833    0.0000 C   0  0
   -1.4173  -11.4570    0.0000 O   0  0
   -2.1379  -12.6937    0.0000 N   0  0
   -2.8519  -12.2777    0.0000 C   0  0
   -3.5692  -12.6881    0.0000 C   0  0
   -4.2839  -12.2724    0.0000 C   0  0
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   -5.0043  -13.5094    0.0000 C   0  0
   -4.2852  -13.9252    0.0000 C   0  0
   -3.5714  -13.5131    0.0000 C   0  0
   -4.2807  -11.4457    0.0000 O   0  0
   -3.5632  -11.0350    0.0000 C   0  0
   -5.7218  -13.9212    0.0000 O   0  0
   -6.4282  -13.5057    0.0000 C   0  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 30 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 32 37  1  0
  1  8  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
5.2

><pIC50 value against TTDC00150>
7.4

$$$$

  SciTegic10191216002D

 31 32  0  0  0  0            999 V2000
   14.5417   -5.2458    0.0000 C   0  0
   14.5417   -6.0708    0.0000 C   0  0
   15.2537   -6.4792    0.0000 C   0  0
   15.9657   -6.0708    0.0000 N   0  0
   15.9657   -5.2458    0.0000 C   0  0
   15.2537   -4.8292    0.0000 C   0  0
   14.5333   -4.4167    0.0000 C   0  0
   14.5304   -3.5917    0.0000 O   0  0
   13.8203   -4.8317    0.0000 N   0  0
   15.9625   -4.4125    0.0000 C   0  0
   16.7875   -4.4125    0.0000 S   0  0
   17.6125   -4.4125    0.0000 C   0  0
   16.7875   -3.5875    0.0000 O   0  0
   16.7875   -5.2375    0.0000 O   0  0
   18.0231   -5.1293    0.0000 C   0  0
   18.8474   -5.1296    0.0000 C   0  0
   19.2607   -4.4146    0.0000 C   0  0
   18.8438   -3.6978    0.0000 C   0  0
   18.0209   -3.7010    0.0000 C   0  0
   20.0857   -4.4135    0.0000 O   0  0
   20.4991   -5.1275    0.0000 C   0  0
   20.0876   -5.8425    0.0000 C   0  0
   19.6708   -6.5542    0.0000 C   0  0
   19.2539   -7.2661    0.0000 C   0  0
   13.1044   -4.4217    0.0000 O   0  0
   16.6796   -6.4844    0.0000 C   0  0
   16.6784   -7.3094    0.0000 C   0  0
   17.3946   -6.0729    0.0000 O   0  0
   15.9633   -7.7208    0.0000 C   0  0
   17.3923   -7.7229    0.0000 C   0  0
   15.2494   -7.3073    0.0000 C   0  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 27 30  1  0
 12 15  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDC00150>
5.95467702121334

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
7.91721462968355

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

          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
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    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
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 20 25  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 23  2  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  2  0     0  0
 31 26  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  4  5  2  0     0  0
 10 17  1  0     0  0
 30 31  1  0     0  0
 15 19  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

          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
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    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
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    6.7500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 27 28  2  0     0  0
 18  9  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.8738   -8.4086    0.0000 C   0  0
    8.1576   -8.8201    0.0000 C   0  0
    8.1558   -9.6415    0.0000 C   0  0
    8.8686  -10.0577    0.0000 N   0  0
    9.5848   -9.6462    0.0000 C   0  0
    9.5882   -8.8186    0.0000 C   0  0
    9.5882   -7.9960    0.0000 S   0  0
   10.0005   -7.2814    0.0000 O   0  0
    9.1755   -7.2816    0.0000 O   0  0
   10.3027   -8.4083    0.0000 C   0  0
   10.3016   -9.2357    0.0000 C   0  0
   11.0164   -9.6485    0.0000 C   0  0
   11.7328   -9.2352    0.0000 C   0  0
   11.7300   -8.4047    0.0000 C   0  0
   11.0146   -7.9955    0.0000 C   0  0
   12.4480   -9.6466    0.0000 O   0  0
    8.1592   -7.9963    0.0000 C   0  0
    8.1590   -7.1713    0.0000 O   0  0
    7.4449   -8.4090    0.0000 N   0  0
    6.7303   -7.9966    0.0000 O   0  0
   13.1618   -9.2329    0.0000 C   0  0
   13.8735   -9.6448    0.0000 C   0  0
   13.8659   -7.9947    0.0000 C   0  0
   13.1555   -8.4100    0.0000 C   0  0
   14.5831   -8.4040    0.0000 C   0  0
   14.5897   -9.2279    0.0000 C   0  0
   15.2948   -7.9869    0.0000 O   0  0
    8.8656  -10.8827    0.0000 C   0  0
   16.0120   -8.3947    0.0000 C   0  0
   16.7237   -7.9775    0.0000 F   0  0
   16.0174   -9.2196    0.0000 F   0  0
   16.7208   -8.8042    0.0000 F   0  0
    9.5786  -11.2977    0.0000 C   0  0
    8.1497  -11.2926    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
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 TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.0395292224657

><pIC50 value against TTDC00150>
5.80410034759077

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00150>
8.3767507096021

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00150>
6.27818938478745

$$$$

          11280715482D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
   -0.4833    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5667    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17 23  1  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20 11  2  0     0  0
 21 11  1  0     0  0
  8 22  1  1     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 31  2  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28  3  1  0     0  0
 29 10  1  0     0  0
 30 26  2  0     0  0
 31 27  1  0     0  0
 32  9  1  0     0  0
 33 15  1  0     0  0
 34 32  2  0     0  0
 35 15  2  0     0  0
 36 22  1  0     0  0
 37 22  1  0     0  0
 38 33  1  0     0  0
 17 24  2  0     0  0
 25 30  1  0     0  0
  9  6  2  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.97881070093006

><pIC50 value against TTDC00150>
8.02227639471115

$$$$

  SciTegic11081110012D

 29 31  0  0  0  0            999 V2000
   10.4790  -19.8971    0.0000 S   0  0
   10.4736  -20.7221    0.0000 O   0  0
   11.1913  -20.3163    0.0000 O   0  0
   11.7191  -19.1901    0.0000 C   0  0
   11.3018  -19.9023    0.0000 C   0  0
   11.7041  -20.6179    0.0000 C   0  0
   12.5294  -20.6276    0.0000 O   0  0
   12.9509  -19.9153    0.0000 C   0  0
   12.5429  -19.1935    0.0000 C   0  0
    8.4205  -19.1711    0.0000 C   0  0
    8.0059  -19.8842    0.0000 C   0  0
    8.4104  -20.5979    0.0000 C   0  0
    9.2352  -20.6048    0.0000 C   0  0
    9.6539  -19.8916    0.0000 N   0  0
    9.2437  -19.1717    0.0000 C   0  0
   10.8941  -19.1847    0.0000 C   0  0
   12.1384  -18.4778    0.0000 N   0  0
   12.9634  -18.4832    0.0000 O   0  0
   11.7284  -17.7641    0.0000 C   0  0
   12.1477  -17.0518    0.0000 O   0  0
    7.1809  -19.8796    0.0000 C   0  0
    6.7702  -19.1623    0.0000 C   0  0
    5.9452  -19.1577    0.0000 C   0  0
    5.5384  -18.4430    0.0000 C   0  0
    4.7222  -18.4381    0.0000 C   0  0
    4.2957  -19.1514    0.0000 C   0  0
    4.7099  -19.8711    0.0000 N   0  0
    5.5327  -19.8725    0.0000 C   0  0
    5.9427  -20.5838    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
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
5.42021640338319

><pIC50 value against TTDC00150>
5.69897000433602

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   -2.8345   -3.7503    0.0000 C   0  0
   -3.5507   -4.1617    0.0000 C   0  0
   -3.5525   -4.9831    0.0000 C   0  0
   -2.8398   -5.3993    0.0000 N   0  0
   -2.1236   -4.9879    0.0000 C   0  0
   -2.1201   -4.1603    0.0000 C   0  0
   -2.1202   -3.3376    0.0000 S   0  0
   -1.7078   -2.6231    0.0000 O   0  0
   -2.5328   -2.6233    0.0000 O   0  0
   -1.4056   -3.7500    0.0000 C   0  0
   -1.4068   -4.5773    0.0000 C   0  0
   -0.6919   -4.9902    0.0000 C   0  0
    0.0245   -4.5769    0.0000 C   0  0
    0.0216   -3.7463    0.0000 C   0  0
   -0.6937   -3.3372    0.0000 C   0  0
    0.7396   -4.9882    0.0000 O   0  0
   -3.5491   -3.3380    0.0000 C   0  0
   -3.5493   -2.5130    0.0000 O   0  0
   -4.2635   -3.7506    0.0000 N   0  0
   -4.9781   -3.3383    0.0000 O   0  0
    1.4534   -4.5746    0.0000 C   0  0
    2.1652   -4.9864    0.0000 C   0  0
    2.1575   -3.3364    0.0000 C   0  0
    1.4472   -3.7517    0.0000 C   0  0
    2.8747   -3.7457    0.0000 C   0  0
    2.8814   -4.5696    0.0000 C   0  0
    3.5865   -3.3285    0.0000 O   0  0
   -2.8427   -6.2243    0.0000 C   0  0
    4.3036   -3.7363    0.0000 C   0  0
    5.0154   -3.3192    0.0000 F   0  0
    4.3090   -4.5613    0.0000 F   0  0
    5.0125   -4.1458    0.0000 F   0  0
   -3.5586   -6.6343    0.0000 C   0  0
   -2.1297   -6.6393    0.0000 O   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  2  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
7.31875876262441

$$$$

          11280714452D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    3.1125   -6.1917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3750   -7.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6625   -8.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1125   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -7.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -5.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -6.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -8.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -7.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -7.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8250   -3.7125    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  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 29  1  0     0  0
  9  8  3  0     0  0
 10 30  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 25  1  0     0  0
 14 24  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 22  2  0     0  0
 18 17  1  0     0  0
 19  6  2  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 21  1  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28  2  1  0     0  0
 29  5  1  0     0  0
 30  9  1  0     0  0
 31  6  1  0     0  0
 32 34  2  0     0  0
 33 26  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
 17 23  1  0     0  0
 33 32  1  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.93554201077308

><pIC50 value against TTDC00150>
5.56

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    6.0917   -8.4250    0.0000 C   0  0
    5.3750   -8.8333    0.0000 C   0  0
    5.3703   -9.6536    0.0000 C   0  0
    6.0806  -10.0717    0.0000 O   0  0
    6.7973   -9.6634    0.0000 C   0  0
    6.8037   -8.8369    0.0000 C   0  0
    7.5236   -8.4250    0.0000 C   0  0
    7.5224   -9.2523    0.0000 C   0  0
    8.2372   -9.6652    0.0000 C   0  0
    8.9537   -9.2519    0.0000 C   0  0
    8.9508   -8.4213    0.0000 C   0  0
    8.2354   -8.0122    0.0000 C   0  0
    9.6665   -9.6670    0.0000 N   0  0
    9.6658  -10.4930    0.0000 C   0  0
   10.3768  -10.9042    0.0000 C   0  0
   11.0930  -10.4941    0.0000 C   0  0
   11.0937   -9.6682    0.0000 C   0  0
   10.3782   -9.2523    0.0000 C   0  0
   11.8028  -10.9041    0.0000 C   0  0
   11.7996  -11.7302    0.0000 C   0  0
   12.5123  -12.1442    0.0000 C   0  0
   13.2287  -11.7333    0.0000 C   0  0
   13.2278  -10.9040    0.0000 C   0  0
   12.5145  -10.4937    0.0000 C   0  0
    6.8090   -8.0126    0.0000 S   0  0
    5.3801   -8.0130    0.0000 C   0  0
    4.6657   -8.4256    0.0000 N   0  0
    5.3799   -7.1880    0.0000 O   0  0
    3.9511   -8.0133    0.0000 O   0  0
    6.2208   -7.4250    0.0000 O   0  0
    7.3917   -7.4250    0.0000 O   0  0
   12.5141   -9.6687    0.0000 O   0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
M  END

><pIC50 value against TTDC00104>
7.15490195998574

><pIC50 value against TTDC00150>
7.94692155651658

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00104>
6.36552272983927

><pIC50 value against TTDC00150>
5.53461714855158

$$$$

  SciTegic01161211243D

 39 42  0  0  0  0            999 V2000
   -1.2233   -1.2620    0.0000 C   0  0
   -2.0507   -1.2590    0.0000 C   0  0
   -2.4652   -1.9729    0.0000 C   0  0
   -2.0535   -2.6902    0.0000 C   0  0
   -1.2229   -2.6892    0.0000 C   0  0
   -0.8122   -1.9748    0.0000 C   0  0
    0.0128   -1.9742    0.0000 C   0  0
    0.4220   -2.6879    0.0000 C   0  0
    1.2462   -2.6877    0.0000 C   0  0
    1.6591   -1.9724    0.0000 C   0  0
    1.2416   -1.2558    0.0000 C   0  0
    0.4187   -1.2596    0.0000 C   0  0
    2.4841   -1.9707    0.0000 N   0  0
    2.8996   -2.6834    0.0000 C   0  0
    3.7246   -2.6798    0.0000 C   0  0
    2.4902   -3.3996    0.0000 O   0  0
    4.2131   -3.3411    0.0000 O   0  0
    4.2074   -2.0061    0.0000 C   0  0
    3.9482   -1.2229    0.0000 C   0  0
    4.9931   -2.2577    0.0000 C   0  0
    4.9933   -3.0815    0.0000 C   0  0
    5.7056   -3.4914    0.0000 C   0  0
    6.4183   -3.0788    0.0000 C   0  0
    6.4141   -2.2518    0.0000 C   0  0
    5.7012   -1.8456    0.0000 C   0  0
    5.6974   -1.0206    0.0000 O   0  0
   -3.2902   -1.9708    0.0000 S   0  0
   -3.2958   -1.1417    0.0000 O   0  0
   -3.2782   -2.7954    0.0000 N   0  0
   -3.9459   -3.2801    0.0000 C   0  0  2  0  0  0
   -3.9466   -4.1051    0.0000 C   0  0
   -4.6614   -4.5170    0.0000 C   0  0
   -3.2325   -4.5182    0.0000 C   0  0
   -4.6600   -2.8670    0.0000 C   0  0
   -4.6593   -2.0420    0.0000 O   0  0
   -5.3748   -3.2789    0.0000 O   0  0
    6.4100   -0.6049    0.0000 C   0  0
    6.4062    0.2201    0.0000 C   0  0
   -4.1167   -1.9625    0.0000 O   0  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 37 38  1  0
 15 17  1  0
 27 39  2  0
M  END

><pIC50 value against TTDC00104>
5.44490555142168

><pIC50 value against TTDC00150>
8.13076828026902

$$$$

          11280715322D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.42250820016277

><pIC50 value against TTDC00150>
8.27572413039921

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00150>
5.48148606012211

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.9542   -4.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5250   -4.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3417   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1125   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  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  4  2  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 18  1  0     0  0
 18 20  2  0     0  0
 19  2  1  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 30  2  0     0  0
 21 18  1  0     0  0
 29 28  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00150>
6.79588001734407

$$$$

  CDK    9/16/09,9:54

 41 43  0  0  0  0  0  0  0  0999 V2000
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   -2.4211  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -19.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -18.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077  -19.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -18.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8500  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0285  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -20.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
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 11 12  1  0  0  0  0 
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  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
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  2  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  2  0  0  0  0 
 30 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
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 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDC00150>
9.92081875395237

$$$$

  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
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    4.8527    2.5459    0.0000 C   0  0
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    7.7060    0.0666    0.0000 C   0  0
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   10.5570    0.0668    0.0000 C   0  0
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    1.2803    2.9575    0.0000 O   0  0
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    4.7208    3.5458    0.0000 O   0  0
    9.8433    1.3021    0.0000 O   0  0
   10.5575    1.7150    0.0000 C   0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 24 32  1  0
 13 18  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
5.43179827593301

><pIC50 value against TTDC00150>
7.75696195131371

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
    0.4616  -12.0896    0.0000 C   0  0
    0.8702  -12.8098    0.0000 C   0  0
    1.6916  -12.8131    0.0000 C   0  0
    2.1092  -12.1012    0.0000 N   0  0
    1.6992  -11.3841    0.0000 C   0  0
    0.8715  -11.3791    0.0000 C   0  0
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    3.3428  -12.8225    0.0000 C   0  0
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    3.6426  -11.6866    0.0000 O   0  0
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    3.7561  -13.5463    0.0000 N   0  0
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   -0.3634  -12.0866    0.0000 C   0  0
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   -4.0704  -11.3572    0.0000 F   0  0
   -1.5883   -9.9370    0.0000 C   0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
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  3  4  1  0
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 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
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 24 26  2  0
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  1  2  1  0
 27 28  1  0
 13 14  1  0
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 29 30  2  0
 14 15  1  0
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 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 32 35  1  0
  1  6  1  0
 30 36  1  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDC00150>
6.27572413039921

$$$$

  SciTegic10191216022D

 34 36  0  0  0  0            999 V2000
   -3.7208  -18.6417    0.0000 C   0  0
   -3.7208  -19.4667    0.0000 C   0  0
   -3.0088  -19.8750    0.0000 C   0  0
   -2.2968  -19.4667    0.0000 N   0  0
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   -3.0088  -18.2250    0.0000 C   0  0
   -3.7292  -17.8125    0.0000 C   0  0
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   -4.4422  -18.2275    0.0000 N   0  0
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   -0.2416  -17.0968    0.0000 C   0  0
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   -1.5841  -20.7052    0.0000 C   0  0
   -0.8679  -19.4687    0.0000 O   0  0
   -2.3002  -21.1150    0.0000 C   0  0
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   -0.8699  -21.9377    0.0000 C   0  0
   -0.8719  -21.1148    0.0000 C   0  0
   -1.5875  -23.1786    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 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  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
6.11918640771921

><pIC50 value against TTDC00150>
5.86327943284359

$$$$

          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
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    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
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    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
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 21 27  1  0     0  0
 22 13  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 14  1  0     0  0
 28 24  1  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 20 18  1  0     0  0
 29 17  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
7.63827216398241

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
    5.5030  -20.3503    0.0000 C   0  0
    4.7868  -20.7617    0.0000 C   0  0
    4.7850  -21.5831    0.0000 C   0  0
    5.4977  -21.9993    0.0000 N   0  0
    6.2139  -21.5879    0.0000 C   0  0
    6.2174  -20.7603    0.0000 C   0  0
    6.2173  -19.9376    0.0000 S   0  0
    6.6297  -19.2231    0.0000 O   0  0
    5.8047  -19.2233    0.0000 O   0  0
    6.9319  -20.3500    0.0000 C   0  0
    6.9307  -21.1773    0.0000 C   0  0
    7.6456  -21.5902    0.0000 C   0  0
    8.3620  -21.1769    0.0000 C   0  0
    8.3591  -20.3463    0.0000 C   0  0
    7.6438  -19.9372    0.0000 C   0  0
    9.0771  -21.5882    0.0000 O   0  0
    4.7884  -19.9380    0.0000 C   0  0
    4.7882  -19.1130    0.0000 O   0  0
    4.0740  -20.3506    0.0000 N   0  0
    3.3594  -19.9383    0.0000 O   0  0
    9.7909  -21.1746    0.0000 C   0  0
   10.5027  -21.5864    0.0000 C   0  0
   11.2160  -21.1735    0.0000 C   0  0
   11.2152  -20.3476    0.0000 C   0  0
   10.4950  -19.9364    0.0000 C   0  0
    9.7847  -20.3517    0.0000 C   0  0
    5.4948  -22.8243    0.0000 C   0  0
   11.9285  -19.9330    0.0000 O   0  0
    5.0848  -23.5363    0.0000 C   0  0
    5.9098  -23.5392    0.0000 C   0  0
   12.6441  -20.3435    0.0000 C   0  0
   13.3574  -19.9290    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 24 28  1  0
 14 15  2  0
 28 31  1  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
 15 10  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.60205999132796

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
   15.6738   -2.9170    0.0000 C   0  0
   14.9576   -3.3284    0.0000 C   0  0
   14.9558   -4.1498    0.0000 C   0  0
   15.6686   -4.5660    0.0000 O   0  0
   16.3848   -4.1546    0.0000 C   0  0
   16.3882   -3.3269    0.0000 C   0  0
   16.3882   -2.5043    0.0000 S   0  0
   16.8005   -1.7897    0.0000 O   0  0
   15.9755   -1.7899    0.0000 O   0  0
   17.1027   -2.9166    0.0000 C   0  0
   17.1016   -3.7440    0.0000 C   0  0
   17.8164   -4.1569    0.0000 C   0  0
   18.5328   -3.7435    0.0000 C   0  0
   18.5300   -2.9130    0.0000 C   0  0
   17.8146   -2.5039    0.0000 C   0  0
   19.2480   -4.1549    0.0000 O   0  0
   14.9592   -2.5046    0.0000 C   0  0
   14.9590   -1.6796    0.0000 O   0  0
   14.2449   -2.9173    0.0000 N   0  0
   13.5303   -2.5050    0.0000 O   0  0
   19.9618   -3.7413    0.0000 C   0  0
   20.6735   -4.1531    0.0000 C   0  0
   21.3869   -3.7402    0.0000 C   0  0
   21.3860   -2.9143    0.0000 C   0  0
   20.6659   -2.5031    0.0000 C   0  0
   19.9555   -2.9184    0.0000 C   0  0
   22.0993   -2.4997    0.0000 O   0  0
   22.8150   -2.9101    0.0000 C   0  0
   23.5282   -2.4956    0.0000 C   0  0
   22.8173   -3.7351    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00150>
6.23657200643706

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDC00150>
7.53760200210104

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61618463401957

><pIC50 value against TTDC00150>
7.2572748686953

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.4012   -1.5940    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1122   -1.1755    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1053   -0.3506    0.0000 C   0  0  3  0  0  0           0  0  0
   14.8163    0.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3874    0.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8301   -1.5820    0.0000 P   0  0  3  0  0  0           0  0  0
   15.4125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3291   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3341   -2.2413    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6833   -1.1875    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2743   -1.9040    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0940   -0.4720    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9683    0.0572    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2525    0.4696    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5360    0.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5397   -0.7761    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2561   -1.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8204    0.4657    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1070    0.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3915    0.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3918    1.2874    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6771    1.6979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9628    1.2835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9676    0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6829    0.0474    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2467    1.6931    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2434    2.5181    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  2  0     0  0
 24 27  1  0     0  0
 11 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.10237290870956

><pIC50 value against TTDC00150>
6.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

          11280715482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.52143350440616

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00150>
6.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.5261   -7.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5261   -8.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2440   -8.5164    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9523   -8.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9523   -7.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2440   -6.8663    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5258   -6.4563    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5222   -5.6314    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8068   -6.8695    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0939   -6.4574    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2440   -9.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5282   -9.7513    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9553   -9.7513    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9553  -10.5763    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6711   -9.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9557   -6.4456    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8532    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3932   -7.2650    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0886   -6.1381    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2685   -7.5744    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3913   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1039   -8.5035    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8221   -8.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8180   -7.2594    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1001   -6.8518    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5371   -8.5008    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5394   -9.3274    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2544   -9.7386    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9685  -10.1491    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6735  -10.5565    0.0000 C   0  0  0  0  0  0           0  0  0
 13 15  1  0     0  0
  6 16  1  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  1  2  1  0     0  0
 17 18  1  0     0  0
  1  6  1  0     0  0
 17 19  2  0     0  0
  7  8  2  0     0  0
 17 20  2  0     0  0
  2  3  1  0     0  0
 18 21  2  0     0  0
  7  9  1  0     0  0
 21 22  1  0     0  0
  3  4  1  0     0  0
 22 23  2  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
  4  5  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
  3 11  1  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 11 12  2  0     0  0
 27 28  1  0     0  0
 11 13  1  0     0  0
 28 29  3  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.28988263488818

><pIC50 value against TTDC00150>
5.49498575991589

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00150>
5.39794000867204

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -2.8750   -8.2542    0.0000 S   0  0
   -2.4681   -7.5365    0.0000 O   0  0
   -3.2931   -7.5429    0.0000 O   0  0
   -3.5838   -8.6708    0.0000 C   0  0
   -4.2958   -9.0875    0.0000 C   0  0
   -4.2958   -9.9125    0.0000 C   0  0
   -3.5838  -10.3208    0.0000 O   0  0
   -2.8718   -9.9125    0.0000 C   0  0
   -2.8718   -9.0875    0.0000 C   0  0
   -4.3042   -8.2583    0.0000 C   0  0
   -2.1573   -8.6611    0.0000 C   0  0
   -2.1547   -9.4844    0.0000 C   0  0
   -1.4378   -9.8912    0.0000 C   0  0
   -0.7256   -9.4731    0.0000 C   0  0
   -0.7348   -8.6439    0.0000 C   0  0
   -1.4522   -8.2408    0.0000 C   0  0
   -4.3071   -7.4333    0.0000 O   0  0
   -5.0172   -8.6734    0.0000 N   0  0
   -5.7331   -8.2634    0.0000 O   0  0
   -0.0074   -9.8790    0.0000 O   0  0
    0.7033   -9.4600    0.0000 C   0  0
    1.4215   -9.8660    0.0000 C   0  0
    2.1321   -9.4469    0.0000 C   0  0
    2.8504   -9.8529    0.0000 N   0  0
    3.5610   -9.4338    0.0000 C   0  0
    4.2792   -9.8398    0.0000 C   0  0
    3.5535   -8.6089    0.0000 O   0  0
    4.2839  -10.6636    0.0000 C   0  0
    5.0013  -11.0694    0.0000 C   0  0
    5.7130  -10.6503    0.0000 C   0  0
    5.7027   -9.8211    0.0000 C   0  0
    4.9848   -9.4190    0.0000 C   0  0
    6.4317  -11.0553    0.0000 C   0  0
    3.5725  -11.0812    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
 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
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
6.0268721464003

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1042   -3.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000   -3.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 14  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.24260397120698

><pIC50 value against TTDC00150>
8.50863830616573

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.47495519296316

><pIC50 value against TTDC00150>
8

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.41680122603138

><pIC50 value against TTDC00150>
8.55284196865778

$$$$

  SciTegic01161211262D

 41 45  0  0  0  0            999 V2000
   10.7375  -13.3792    0.0000 C   0  0
   10.7375  -14.2042    0.0000 C   0  0
   11.4495  -14.6125    0.0000 O   0  0
   12.1615  -14.2042    0.0000 C   0  0
   12.1615  -13.3792    0.0000 C   0  0
   11.4495  -12.9625    0.0000 C   0  0
   10.7219  -12.5548    0.0000 C   0  0
   10.7104  -11.7299    0.0000 O   0  0
   10.0132  -12.9772    0.0000 N   0  0
    9.2931  -12.5746    0.0000 O   0  0
   12.1583  -12.5458    0.0000 S   0  0
   12.8760  -12.9527    0.0000 C   0  0
   12.8787  -13.7761    0.0000 C   0  0
   13.5955  -14.1829    0.0000 C   0  0
   14.3077  -13.7648    0.0000 C   0  0
   14.2986  -12.9355    0.0000 C   0  0
   13.5812  -12.5325    0.0000 C   0  0
   15.0259  -14.1707    0.0000 N   0  0
   15.0305  -14.9968    0.0000 C   0  0
   15.7446  -15.4027    0.0000 C   0  0
   16.4577  -14.9872    0.0000 C   0  0
   16.4521  -14.1612    0.0000 C   0  0
   15.7334  -13.7508    0.0000 C   0  0
   17.1744  -15.3958    0.0000 C   0  0
   17.1788  -16.2208    0.0000 O   0  0
   17.8866  -14.9795    0.0000 N   0  0
   11.7417  -11.8292    0.0000 O   0  0
   12.5667  -11.8292    0.0000 O   0  0
   18.6011  -15.3933    0.0000 C   0  0
   18.5945  -13.7443    0.0000 C   0  0
   17.8782  -14.1588    0.0000 C   0  0
   19.3110  -14.1551    0.0000 N   0  0
   19.3081  -14.9790    0.0000 C   0  0
   20.0256  -13.7429    0.0000 C   0  0
   20.7382  -14.1585    0.0000 C   0  0
   21.4523  -13.7469    0.0000 C   0  0
   21.4530  -12.9210    0.0000 C   0  0
   20.7336  -12.5085    0.0000 C   0  0
   20.0225  -12.9224    0.0000 C   0  0
   19.3065  -12.5126    0.0000 C   0  0
   22.1670  -12.5078    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
  7  9  1  0
 39 40  1  0
  2  3  1  0
 37 41  1  0
M  END

><pIC50 value against TTDC00104>
5.2518119729938

><pIC50 value against TTDC00150>
7.91364016932525

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   -3.2469   -6.6721    0.0000 C   0  0
   -2.8383   -7.3923    0.0000 C   0  0
   -2.0170   -7.3956    0.0000 C   0  0
   -1.5994   -6.6837    0.0000 N   0  0
   -2.0095   -5.9667    0.0000 C   0  0
   -2.8370   -5.9616    0.0000 C   0  0
   -0.7744   -6.6883    0.0000 S   0  0
   -0.3659   -7.4050    0.0000 C   0  0
   -0.9923   -5.8878    0.0000 O   0  0
   -0.0661   -6.2691    0.0000 O   0  0
    0.4590   -7.4095    0.0000 C   0  0  1  0  0  0
    0.0474   -8.1288    0.0000 N   0  0
    0.8755   -6.6974    0.0000 C   0  0
    1.7004   -6.7019    0.0000 C   0  0  1  0  0  0
    2.1169   -5.9898    0.0000 C   0  0
    2.1090   -7.4186    0.0000 C   0  0
    2.9420   -5.9970    0.0000 N   0  0
    3.3584   -5.2857    0.0000 C   0  0
    2.9498   -4.5680    0.0000 C   0  0
    2.1205   -4.5661    0.0000 C   0  0
    1.7079   -5.2780    0.0000 N   0  0
    3.3653   -3.8552    0.0000 F   0  0
    1.1674   -7.8218    0.0000 C   0  0
    0.4626   -8.8416    0.0000 C   0  0
   -0.7776   -8.1318    0.0000 O   0  0
    1.2875   -8.8386    0.0000 O   0  0
   -4.0719   -6.6691    0.0000 C   0  0
   -4.4818   -5.9531    0.0000 C   0  0
   -5.3068   -5.9502    0.0000 C   0  0
   -5.7194   -5.2316    0.0000 C   0  0
   -6.5451   -5.2282    0.0000 C   0  0
   -6.9541   -5.9417    0.0000 C   0  0
   -6.5435   -6.6600    0.0000 C   0  0
   -5.7242   -6.6599    0.0000 N   0  0
   -5.2968   -4.5196    0.0000 C   0  0
   -7.7792   -5.9398    0.0000 C   0  0
   -8.1933   -5.2244    0.0000 F   0  0
   -8.1978   -6.6533    0.0000 F   0  0
   -8.6040   -5.9383    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
5.60205999132796

><pIC50 value against TTDC00150>
5.21467016498923

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.4125    0.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8167   -0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6917    0.5000    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
    5.0000   -3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4042    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4042    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -4.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7167   -3.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3542   -4.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  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 21  1  0     0  0
 11  2  1  0     0  0
 12  7  1  0     0  0
 13  6  2  0     0  0
 14 11  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21 25  2  0     0  0
 22 16  1  0     0  0
 23  4  2  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26  3  2  0     0  0
 27 15  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
 14 12  1  0     0  0
 23 28  1  0     0  0
 20 10  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.74472749489669

><pIC50 value against TTDC00150>
5.69897000433602

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
   20.5044  -26.9996    0.0000 N   0  0
   19.7996  -27.4157    0.0000 C   0  0
   19.8127  -28.2342    0.0000 C   0  0  2  0  0  0
   20.5206  -28.6294    0.0000 C   0  0
   21.6594  -28.3922    0.0000 C   0  0
   21.6407  -27.2263    0.0000 C   0  0
   21.2130  -28.2133    0.0000 C   0  0
   21.2040  -27.4072    0.0000 C   0  0
   19.1101  -28.6543    0.0000 C   0  0
   18.3932  -29.0615    0.0000 C   0  0
   19.8041  -29.0475    0.0000 O   0  0
   17.6760  -29.4693    0.0000 C   0  0
   16.9647  -29.0493    0.0000 C   0  0
   16.2481  -29.4564    0.0000 C   0  0
   16.2422  -30.2822    0.0000 C   0  0
   16.9589  -30.6992    0.0000 C   0  0
   17.6727  -30.2898    0.0000 C   0  0
   15.5248  -30.6914    0.0000 O   0  0
   14.8117  -30.2747    0.0000 C   0  0
   14.8186  -29.4512    0.0000 C   0  0
   14.1064  -29.0345    0.0000 C   0  0
   13.3880  -29.4438    0.0000 C   0  0
   13.3863  -30.2740    0.0000 C   0  0
   14.0991  -30.6869    0.0000 C   0  0
   12.6736  -29.0277    0.0000 C   0  0
   12.6768  -28.2009    0.0000 O   0  0
   11.9560  -29.4383    0.0000 N   0  0
   11.2416  -29.0220    0.0000 C   0  0
   11.2481  -28.1970    0.0000 C   0  0
   10.5379  -27.7809    0.0000 C   0  0
    9.8178  -28.1879    0.0000 N   0  0
    9.8126  -29.0156    0.0000 C   0  0
   10.5274  -29.4362    0.0000 C   0  0
    9.1047  -27.7688    0.0000 C   0  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 16  1  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
5.13667713987954

><pIC50 value against TTDC00150>
7.13076828026902

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

  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
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 27 28  1  0
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 58 59  1  0
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  1 60  1  0
 60 61  1  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDC00150>
7.0268721464003

$$$$

          11280715482D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
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    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    0.3708    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 29  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19  8  1  0     0  0
 20 28  2  0     0  0
 21 20  1  0     0  0
 22 11  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 35  2  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32  3  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 31  1  0     0  0
 36 16  1  0     0  0
 37 17  1  0     0  0
 38 26  1  0     0  0
 39 26  1  0     0  0
 40 36  1  0     0  0
 41 36  1  0     0  0
 42 37  1  0     0  0
 20 27  1  0     0  0
 34 29  1  0     0  0
  8  4  2  0     0  0
 17 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00150>
7.56863623584101

$$$$

  SciTegic02131210002D

 35 37  0  0  0  0            999 V2000
   -0.8001  -15.1054    0.0000 O   0  0
   -1.2084  -14.3928    0.0000 S   0  0
   -1.6213  -15.1027    0.0000 O   0  0
   -2.6335  -14.3969    0.0000 C   0  0  1  0  0  0
   -1.9191  -13.9844    0.0000 N   0  0
   -1.9199  -13.1593    0.0000 C   0  0
   -3.3481  -13.9844    0.0000 C   0  0
   -2.6335  -15.2220    0.0000 C   0  0
   -3.3481  -13.1593    0.0000 O   0  0
   -4.0626  -14.3969    0.0000 N   0  0
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   -0.4899  -13.9837    0.0000 C   0  0
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    1.6428  -12.7523    0.0000 C   0  0
   -1.2057  -12.7461    0.0000 C   0  0
   -1.2066  -11.9210    0.0000 C   0  0
   -0.4924  -11.5078    0.0000 C   0  0
   -1.9215  -11.5092    0.0000 C   0  0
   -3.3481  -15.6345    0.0000 C   0  0
   -1.9191  -15.6345    0.0000 C   0  0
    3.0666  -12.7477    0.0000 O   0  0
    3.7816  -13.1595    0.0000 C   0  0
    4.4958  -12.7463    0.0000 C   0  0
    5.2072  -13.1589    0.0000 C   0  0
    5.9209  -12.7464    0.0000 C   0  0
    5.9206  -11.9204    0.0000 C   0  0
    5.2006  -11.5088    0.0000 C   0  0
    4.4900  -11.9236    0.0000 C   0  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
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 13 17  1  0
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  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
 14 15  2  0
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 15 12  1  0
 31 32  1  0
  4  5  1  0
 32 33  2  0
  7  9  2  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00104>
5.79317412396815

><pIC50 value against TTDC00150>
6.78251605578609

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.63827216398241

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   13.4183    2.3880    0.0000 C   0  0
   12.5910    2.3910    0.0000 C   0  0
   12.1765    1.6771    0.0000 C   0  0
   12.5882    0.9598    0.0000 C   0  0
   13.4187    0.9608    0.0000 C   0  0
   13.8295    1.6752    0.0000 C   0  0
   14.6545    1.6758    0.0000 C   0  0
   15.0637    0.9621    0.0000 C   0  0
   15.8879    0.9623    0.0000 C   0  0
   16.3007    1.6776    0.0000 C   0  0
   15.8833    2.3942    0.0000 C   0  0
   15.0604    2.3904    0.0000 C   0  0
   17.1257    1.6793    0.0000 N   0  0
   17.5413    0.9666    0.0000 C   0  0
   18.3663    0.9702    0.0000 C   0  0
   17.1319    0.2504    0.0000 O   0  0
   18.8548    0.3089    0.0000 O   0  0
   18.8491    1.6439    0.0000 C   0  0
   18.5899    2.4271    0.0000 C   0  0
   19.6348    1.3923    0.0000 C   0  0
   19.6349    0.5685    0.0000 C   0  0
   20.3473    0.1586    0.0000 C   0  0
   21.0599    0.5712    0.0000 C   0  0
   21.0558    1.3982    0.0000 C   0  0
   20.3429    1.8044    0.0000 C   0  0
   11.3515    1.6792    0.0000 S   0  0
   11.3458    2.5083    0.0000 O   0  0
   11.3635    0.8546    0.0000 N   0  0
   10.6958    0.3699    0.0000 C   0  0  2  0  0  0
   10.6951   -0.4551    0.0000 C   0  0
    9.9803   -0.8670    0.0000 C   0  0
   11.4092   -0.8682    0.0000 C   0  0
    9.9817    0.7830    0.0000 C   0  0
    9.9823    1.6080    0.0000 O   0  0
    9.2668    0.3711    0.0000 O   0  0
   10.5250    1.6833    0.0000 O   0  0
   20.3347    2.6276    0.0000 C   0  0
   20.3309    3.4526    0.0000 N   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 37 38  3  0
 25 37  1  0
M  END

><pIC50 value against TTDC00104>
6.23582386760967

><pIC50 value against TTDC00150>
8.43179827593301

$$$$

  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 TTDC00104>
7.39794000867204

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715132D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
8.95860731484177

$$$$

  CDK    9/16/09,10:9

 40 44  0  0  0  0  0  0  0  0999 V2000
   -0.2844   -9.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -9.2024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955  -10.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803  -11.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393  -10.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -8.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -9.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -9.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -9.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -8.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815  -12.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972  -12.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330  -12.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275  -13.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412  -13.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578  -13.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564  -12.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421  -12.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -8.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -8.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -7.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -7.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -8.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -9.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923  -10.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115  -10.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -9.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381  -10.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -9.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -9.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -8.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806  -10.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 28  1  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 35  1  0  0  0  0 
 34 30  1  0  0  0  0 
  8  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  1  0  0  0  0 
  3  9  2  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 34  2  0  0  0  0 
  1  3  1  0  0  0  0 
 32 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.28735029837279

><pIC50 value against TTDC00150>
6.6903698325741

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   14.9555  -13.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9555  -14.6987    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6702  -15.1113    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3895  -14.6987    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3895  -13.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6702  -13.4517    0.0000 C   0  0  3  0  0  0           0  0  0
   14.9509  -13.0390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2373  -13.4537    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9486  -12.2138    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5215  -13.0430    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3767  -13.0344    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0955  -13.4401    0.0000 S   0  0  3  0  0  0           0  0  0
   17.8026  -13.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5054  -12.7238    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6922  -14.1601    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7979  -14.6693    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5043  -15.0796    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2143  -14.6724    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2136  -13.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5066  -13.4439    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9286  -15.0858    0.0000 O   0  0  0  0  0  0           0  0  0
   20.6437  -14.6738    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3580  -15.0871    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0665  -15.4964    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7771  -15.9091    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6690  -15.9366    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6615  -16.7573    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4942  -15.9410    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8437  -15.9369    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9959  -17.2373    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2424  -18.0201    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0631  -18.0276    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3237  -17.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1110  -17.0021    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2127  -16.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5421  -18.6996    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 27  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 30 35  1  0     0  0
  1  6  1  0     0  0
 32 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.00217691925427

><pIC50 value against TTDC00150>
6.4145392704915

$$$$

          11280715472D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    4.9417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7083   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250   -1.8667    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  1  2  0     0  0
  9  2  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 18 15  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDC00150>
5.39577394691553

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.00348832784582

><pIC50 value against TTDC00150>
5.87289520163519

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.94692155651658

><pIC50 value against TTDC00150>
7.16115090926274

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.6042    0.4708    0.0000 S   0  0  3  0  0  0           0  0  0
   -4.1208    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6083    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.1958    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2208   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.6708    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
 34 31  1  0     0  0
 22 21  1  0     0  0
 30 34  1  0     0  0
  4  2  2  0     0  0
 25 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00150>
5.91865269219587

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00150>
9.1249387366083

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
8

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7194   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.8920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00150>
5.56863623584101

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00150>
6.97881070093006

$$$$

  SciTegic10121214162D

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00150>
6.85387196432176

$$$$

          02060813472D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -4.4143    1.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4143    0.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6968    0.1058    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9746    0.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9746    1.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6968    1.7722    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4190    2.1865    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1354    1.7702    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4213    3.0151    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8540    2.1825    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9874    2.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2658    1.7838    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5558    1.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8542    2.5029    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6707    1.0609    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5606    0.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8513    0.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1385    0.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1392    1.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8490    1.7801    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6980   -0.7227    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.8695   -0.7270    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5266   -0.7229    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5787    0.1316    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2966    0.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0137    0.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7251   -0.2808    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4385   -0.6951    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7055   -1.5466    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1240   -2.2564    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3001   -2.2639    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 29  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.79317412396815

><pIC50 value against TTDC00150>
5.9359165640364

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00150>
6.0268721464003

$$$$

  SciTegic01161211242D

 20 21  0  0  0  0            999 V2000
   -5.4648    1.0955    0.0000 C   0  0
   -5.4661    0.2678    0.0000 C   0  0
   -4.7531   -0.1451    0.0000 C   0  0
   -4.0338    0.2684    0.0000 C   0  0
   -4.0369    1.0994    0.0000 C   0  0
   -4.7551    1.5082    0.0000 C   0  0
   -3.3279    1.5127    0.0000 C   0  0
   -2.6110    1.1020    0.0000 C   0  0
   -1.8991    1.5173    0.0000 C   0  0
   -1.9027    2.3432    0.0000 C   0  0
   -2.6243    2.7519    0.0000 C   0  0
   -3.3333    2.3343    0.0000 C   0  0
   -1.1909    2.7602    0.0000 C   0  0
   -0.4739    2.3522    0.0000 C   0  0
    0.2379    2.7692    0.0000 C   0  0
    0.9550    2.3611    0.0000 C   0  0
    0.2328    3.5941    0.0000 O   0  0
    1.6668    2.7781    0.0000 C   0  0
    2.3839    2.3701    0.0000 O   0  0
    1.6616    3.6031    0.0000 O   0  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
 15 17  1  0
  8  9  1  0
 16 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
M  END

><pIC50 value against TTDC00104>
5.34486156518862

><pIC50 value against TTDC00150>
5.00043451177402

$$$$

          11280715352D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
6.75448733218585

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00150>
7.94309514866353

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   12.2875   -8.5833    0.0000 C   0  0
   12.2875   -9.4083    0.0000 C   0  0
   12.9995   -9.8167    0.0000 O   0  0
   13.7115   -9.4083    0.0000 C   0  0
   13.7115   -8.5833    0.0000 C   0  0
   12.9995   -8.1667    0.0000 C   0  0
   12.2719   -7.7590    0.0000 C   0  0
   12.2604   -6.9341    0.0000 O   0  0
   11.5632   -8.1814    0.0000 N   0  0
   10.8431   -7.7788    0.0000 O   0  0
   13.7083   -7.7500    0.0000 S   0  0
   14.4260   -8.1569    0.0000 C   0  0
   14.4287   -8.9803    0.0000 C   0  0
   15.1455   -9.3871    0.0000 C   0  0
   15.8577   -8.9689    0.0000 C   0  0
   15.8486   -8.1397    0.0000 C   0  0
   15.1312   -7.7366    0.0000 C   0  0
   16.5759   -9.3749    0.0000 N   0  0
   16.5805  -10.2010    0.0000 C   0  0
   17.2946  -10.6068    0.0000 C   0  0
   18.0077  -10.1913    0.0000 C   0  0
   18.0021   -9.3654    0.0000 C   0  0
   17.2834   -8.9550    0.0000 C   0  0
   18.7244  -10.6000    0.0000 C   0  0
   18.7288  -11.4250    0.0000 O   0  0
   19.4366  -10.1836    0.0000 N   0  0
   13.2917   -7.0333    0.0000 O   0  0
   14.1167   -7.0333    0.0000 O   0  0
   20.1511  -10.5975    0.0000 C   0  0
   20.1445   -8.9485    0.0000 C   0  0
   19.4282   -9.3630    0.0000 C   0  0
   20.8610   -9.3593    0.0000 N   0  0
   20.8581  -10.1832    0.0000 C   0  0
   21.5756   -8.9470    0.0000 C   0  0
   22.2882   -9.3627    0.0000 C   0  0
   23.0023   -8.9511    0.0000 C   0  0
   23.0030   -8.1252    0.0000 C   0  0
   22.2836   -7.7126    0.0000 C   0  0
   21.5725   -8.1266    0.0000 C   0  0
   23.7170   -7.7120    0.0000 F   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
  7  9  1  0
 37 40  1  0
M  END

><pIC50 value against TTDC00104>
5.79588001734407

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

  SciTegic02131210002D

 23 24  0  0  0  0            999 V2000
   11.8520   -0.5640    0.0000 O   0  0
   11.4426    0.1504    0.0000 S   0  0
   11.0286   -0.5614    0.0000 O   0  0
   10.0139    0.1462    0.0000 C   0  0
   10.7302    0.5598    0.0000 N   0  0
   10.7293    1.3870    0.0000 C   0  0
    9.2975    0.5598    0.0000 C   0  0
    9.2975    1.3870    0.0000 O   0  0
    8.5812    0.1462    0.0000 N   0  0
    7.8648    0.5598    0.0000 O   0  0
   12.1629    0.5605    0.0000 C   0  0
   12.8752    0.1446    0.0000 C   0  0
   12.8693    1.7989    0.0000 C   0  0
   12.1566    1.3833    0.0000 C   0  0
   11.1376    2.1055    0.0000 C   0  0
   10.7191    2.8190    0.0000 C   0  0
   11.9648    2.1113    0.0000 C   0  0
   13.5909    1.3858    0.0000 C   0  0
   13.5874    0.5617    0.0000 C   0  0
   14.2983    0.1483    0.0000 C   0  0
   15.0132    0.5581    0.0000 C   0  0
   15.0127    1.3854    0.0000 C   0  0
   14.3011    1.7950    0.0000 C   0  0
 11 12  2  0
 12 19  1  0
  4  7  1  0
 18 13  1  0
  2  1  2  0
 13 14  2  0
 14 11  1  0
  7  8  2  0
  6 15  1  0
  4  5  1  0
 15 16  1  0
  7  9  1  0
 15 17  1  0
  3  2  2  0
  9 10  1  0
 18 19  1  0
  5  2  1  0
 19 20  2  0
  5  6  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDC00104>
7.06550154875643

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.9292   -2.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1417   -3.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -4.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7375   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -5.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1125   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 19  2  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 18 20  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00150>
6.74472749489669

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00150>
8.48148606012211

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDC00150>
7.01772876696043

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7527   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516   -8.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -8.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646   -7.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -6.3372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583   -6.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5997   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1691   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -8.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -7.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3110   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276   -5.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7366   -3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3061   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.29242982390206

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   -3.8792    1.5333    0.0000 C   0  0
   -3.8792    0.7083    0.0000 C   0  0
   -3.1671    0.3000    0.0000 O   0  0
   -2.4551    0.7083    0.0000 C   0  0
   -2.4551    1.5333    0.0000 C   0  0
   -3.1671    1.9500    0.0000 C   0  0
   -3.8948    2.3577    0.0000 C   0  0
   -3.9062    3.1826    0.0000 O   0  0
   -4.6035    1.9353    0.0000 N   0  0
   -5.3236    2.3379    0.0000 O   0  0
   -2.4583    2.3667    0.0000 S   0  0
   -1.7407    1.9598    0.0000 C   0  0
   -1.7380    1.1364    0.0000 C   0  0
   -1.0212    0.7296    0.0000 C   0  0
   -0.3090    1.1477    0.0000 C   0  0
   -0.3181    1.9770    0.0000 C   0  0
   -1.0355    2.3800    0.0000 C   0  0
    0.4093    0.7418    0.0000 N   0  0
    0.4138   -0.0843    0.0000 C   0  0
    1.1279   -0.4902    0.0000 C   0  0
    1.8411   -0.0746    0.0000 C   0  0
    1.8355    0.7513    0.0000 C   0  0
    1.1168    1.1617    0.0000 C   0  0
    2.5577   -0.4833    0.0000 C   0  0
    2.5622   -1.3083    0.0000 O   0  0
    3.2700   -0.0670    0.0000 N   0  0
    3.9867   -0.4756    0.0000 C   0  0
    3.2655    0.7580    0.0000 C   0  0
    3.9778    1.1744    0.0000 C   0  0
    3.9734    1.9993    0.0000 C   0  0
   -2.8750    3.0833    0.0000 O   0  0
   -2.0500    3.0833    0.0000 O   0  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  1  6  1  0
 15 18  1  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
 26 27  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  2  0
 11 31  2  0
  1  2  1  0
 11 32  2  0
M  END

><pIC50 value against TTDC00104>
5.53760200210104

><pIC50 value against TTDC00150>
7.45593195564972

$$$$

  SciTegic02131210002D

 26 27  0  0  0  0            999 V2000
   -0.9135  -22.2663    0.0000 O   0  0
   -1.3223  -21.5530    0.0000 S   0  0
   -1.7356  -22.2636    0.0000 O   0  0
   -2.7488  -21.5571    0.0000 C   0  0  1  0  0  0
   -2.0336  -21.1442    0.0000 N   0  0
   -2.0344  -20.3183    0.0000 C   0  0
   -3.4641  -21.1442    0.0000 C   0  0
   -2.7488  -22.3831    0.0000 C   0  0
   -3.4641  -20.3183    0.0000 O   0  0
   -4.1794  -21.5571    0.0000 N   0  0
   -4.8946  -21.1442    0.0000 O   0  0
   -0.6031  -21.1435    0.0000 C   0  0
    0.1080  -21.5588    0.0000 C   0  0
    0.1022  -19.9070    0.0000 C   0  0
   -0.6095  -20.3220    0.0000 C   0  0
    0.8227  -20.3194    0.0000 C   0  0
    0.8192  -21.1424    0.0000 C   0  0
    1.5291  -21.5550    0.0000 C   0  0
    2.2429  -21.1460    0.0000 C   0  0
    2.2424  -20.3198    0.0000 C   0  0
    1.5319  -19.9108    0.0000 C   0  0
   -1.3196  -19.9046    0.0000 C   0  0
   -1.3205  -19.0787    0.0000 C   0  0
   -0.6056  -18.6650    0.0000 C   0  0
   -2.0361  -18.6664    0.0000 C   0  0
   -3.4641  -22.7960    0.0000 O   0  0
 13 17  1  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
M  END

><pIC50 value against TTDC00104>
7.08092190762393

><pIC50 value against TTDC00150>
8.88605664769316

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -4.7856  -12.5118    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7856  -13.3446    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0683  -13.7587    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3464  -13.3446    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3464  -12.5118    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0683  -12.0930    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7903  -11.6788    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5064  -12.0950    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7926  -10.8506    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2248  -11.6828    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3592  -11.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6378  -12.0814    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.9280  -12.4933    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2263  -11.3624    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0426  -12.8040    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9328  -13.3151    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2238  -13.7269    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5112  -13.3182    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5119  -12.4933    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2214  -12.0851    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2057  -13.7331    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9235  -13.3196    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6403  -13.7344    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3514  -14.1453    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0647  -14.5594    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0695  -14.5870    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7351  -15.0749    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3950  -15.0768    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6520  -15.8642    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4772  -15.8590    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8925  -16.5699    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4838  -17.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6553  -17.2878    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2437  -16.5762    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5239  -14.8221    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
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 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 30  1  0     0  0
 29 28  1  0     0  0
 28 26  2  0     0  0
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 29 30  2  0     0  0
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 31 32  2  0     0  0
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 33 34  2  0     0  0
 34 29  1  0     0  0
 16 17  1  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.75448733218585

><pIC50 value against TTDC00150>
6.77989191195995

$$$$

          03140815512D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    0.9949  -10.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9937   -9.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7122   -9.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4246   -9.5475    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7110   -8.3073    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1430   -9.1381    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1440   -8.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8624   -7.8982    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8613   -7.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4316   -7.8942    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8554   -9.5515    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5930   -9.1730    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5369   -8.2234    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7219   -8.3506    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9146   -8.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3298   -9.5412    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5399  -10.3320    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3361  -10.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9150   -9.9629    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7071   -9.1690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2812   -9.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4372   -9.5397    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1496   -9.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8702   -9.5393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5825   -9.1260    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3010   -9.5354    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0135   -9.1221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7073  -10.7839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7063  -11.6144    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4257  -10.3744    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9879  -12.0238    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  7 10  2  0     0  0
  6 11  1  6     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  1 28  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.9100948885606

><pIC50 value against TTDC00150>
6.91364016932525

$$$$

          11280714452D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.1542   -4.3125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -5.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8542   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8 20  1  0     0  0
  9  8  3  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 24  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27  9  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 23 19  2  0     0  0
 26 22  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
6.65

$$$$

  CDK    9/16/09,9:54

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.6833   -9.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -8.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702   -9.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -7.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5327   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -5.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71444269099223

><pIC50 value against TTDC00150>
6.67162039656126

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

  SciTegic01161211252D

 36 39  0  0  0  0            999 V2000
   12.3333    1.9167    0.0000 C   0  0
   12.3333    1.0917    0.0000 C   0  0
   13.0454    0.6833    0.0000 O   0  0
   13.7574    1.0917    0.0000 C   0  0
   13.7574    1.9167    0.0000 C   0  0
   13.0454    2.3333    0.0000 C   0  0
   12.3177    2.7410    0.0000 C   0  0
   12.3063    3.5659    0.0000 O   0  0
   11.6090    2.3186    0.0000 N   0  0
   10.8889    2.7212    0.0000 O   0  0
   13.7542    2.7500    0.0000 S   0  0
   14.4718    2.3431    0.0000 C   0  0
   14.4745    1.5197    0.0000 C   0  0
   15.1913    1.1129    0.0000 C   0  0
   15.9035    1.5311    0.0000 C   0  0
   15.8944    2.3603    0.0000 C   0  0
   15.1770    2.7634    0.0000 C   0  0
   16.6218    1.1251    0.0000 N   0  0
   16.6263    0.2990    0.0000 C   0  0
   17.3404   -0.1068    0.0000 C   0  0
   18.0536    0.3087    0.0000 C   0  0
   18.0480    1.1346    0.0000 C   0  0
   17.3293    1.5450    0.0000 C   0  0
   18.7702   -0.1000    0.0000 C   0  0
   18.7747   -0.9250    0.0000 O   0  0
   19.4825    0.3164    0.0000 N   0  0
   13.3375    3.4667    0.0000 O   0  0
   14.1625    3.4667    0.0000 O   0  0
   20.1969   -0.0975    0.0000 C   0  0
   20.1903    1.5515    0.0000 C   0  0
   19.4740    1.1370    0.0000 C   0  0
   20.9069    1.1407    0.0000 N   0  0
   20.9039    0.3168    0.0000 C   0  0
   21.6215    1.5530    0.0000 C   0  0
   22.3358    1.1403    0.0000 C   0  0
   22.3356    0.3153    0.0000 O   0  0
  1  6  1  0
 15 18  1  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00150>
5.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.6417   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6417   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1250   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 24  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 31  1  0     0  0
 25 30  2  0     0  0
 26 33  2  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 34 23  1  0     0  0
 35  8  2  0     0  0
 36 22  1  0     0  0
 37 22  2  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
 37 39  1  0     0  0
 25 10  1  0     0  0
 27 15  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.13076828026902

><pIC50 value against TTDC00150>
7.38721614328026

$$$$

          02060813472D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -4.7214  -20.6802    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7214  -21.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0041  -21.9273    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2821  -21.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2821  -20.6802    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0041  -20.2614    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.7260  -19.8473    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4421  -20.2634    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7282  -19.0189    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1607  -19.8512    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2948  -19.8427    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5735  -20.2498    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8637  -20.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1620  -19.5310    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9783  -20.9726    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8683  -21.4836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1594  -21.8955    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4467  -21.4868    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4475  -20.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1570  -20.2536    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2701  -21.9016    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9879  -21.4881    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7049  -21.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4159  -22.3139    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1291  -22.7280    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0052  -22.7556    0.0000 S   0  0  3  0  0  0           0  0  0
   -4.0127  -23.5793    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1769  -22.7599    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8335  -22.7559    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6809  -24.0611    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4335  -24.8468    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6097  -24.8544    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3482  -24.0732    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1289  -25.5288    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9265  -25.5125    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  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  2  0     0  0
 27 30  2  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  7  8  1  0     0  0
 32 34  1  0     0  0
 16 17  1  0     0  0
 31 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
6.83268266525182

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -4.3986  -14.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3986  -14.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6844  -15.3813    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9655  -14.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9655  -14.1396    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6844  -13.7227    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4032  -13.3104    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9741  -13.3035    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9820  -12.4788    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9874  -11.6516    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8066  -12.4854    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1573  -12.4746    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4054  -12.4856    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1162  -13.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8316  -13.3143    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2714  -11.2353    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2765  -10.4089    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9960   -9.9992    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7120  -10.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7034  -11.2469    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0025   -9.1746    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2916   -8.7566    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2980   -7.9319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3046   -7.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3113   -6.2817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6855  -16.2061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4003  -16.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9718  -16.6194    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1094  -16.2006    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8237  -16.6112    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8253  -17.4368    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1065  -17.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3952  -17.4370    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1053  -15.3758    0.0000 N   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 10  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
  9 12  2  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDC00150>
7.4089353929735

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
9.02227639471115

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.43415218132648

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.3000   -6.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7750   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -4.0542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.2542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917   -4.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7750   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 22  1  0     0  0
 11 24  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  2  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 18  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 27 24  1  0     0  0
 23 10  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.29242982390206

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.33254704711005

><pIC50 value against TTDC00150>
5.32790214206428

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  SciTegic02131210002D

 29 31  0  0  0  0            999 V2000
   12.7966   -0.9015    0.0000 O   0  0
   12.3877   -0.1878    0.0000 S   0  0
   11.9741   -0.8989    0.0000 O   0  0
   10.9602   -0.1920    0.0000 C   0  0  1  0  0  0
   11.6758    0.2212    0.0000 N   0  0
   11.6750    1.0476    0.0000 C   0  0
   10.2445    0.2212    0.0000 C   0  0
   10.9602   -1.0184    0.0000 C   0  0
   10.2445    1.0476    0.0000 O   0  0
    9.5288   -0.1920    0.0000 N   0  0
    8.8132    0.2212    0.0000 O   0  0
   10.2445   -1.4316    0.0000 C   0  0
   11.6758   -1.4316    0.0000 C   0  0
   13.1073    0.2219    0.0000 C   0  0
   13.8188   -0.1936    0.0000 C   0  0
   13.8130    1.4592    0.0000 C   0  0
   13.1009    1.0440    0.0000 C   0  0
   14.5339    1.0465    0.0000 C   0  0
   14.5304    0.2231    0.0000 C   0  0
   15.2407   -0.1899    0.0000 C   0  0
   15.9549    0.2195    0.0000 C   0  0
   15.9544    1.0461    0.0000 C   0  0
   15.2435    1.4553    0.0000 C   0  0
   12.0829    1.7655    0.0000 C   0  0
   12.9096    1.7684    0.0000 C   0  0
   13.3175    2.4855    0.0000 C   0  0
   12.8996    3.1986    0.0000 C   0  0
   12.0697    3.1902    0.0000 N   0  0
   11.6657    2.4726    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  2  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
  2 14  1  0
 27 28  1  0
  4  8  1  6
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5328   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.3111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    3.3736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
8.58502665202918

$$$$

  SciTegic01161211243D

 41 44  0  0  0  0            999 V2000
   -1.4150    0.8630    0.0000 C   0  0
   -2.2424    0.8660    0.0000 C   0  0
   -2.6569    0.1521    0.0000 C   0  0
   -2.2451   -0.5652    0.0000 C   0  0
   -1.4146   -0.5642    0.0000 C   0  0
   -1.0039    0.1502    0.0000 C   0  0
   -0.1789    0.1508    0.0000 C   0  0
    0.2303   -0.5629    0.0000 C   0  0
    1.0546   -0.5627    0.0000 C   0  0
    1.4674    0.1526    0.0000 C   0  0
    1.0499    0.8692    0.0000 C   0  0
    0.2271    0.8654    0.0000 C   0  0
    2.2924    0.1543    0.0000 N   0  0
    2.7080   -0.5584    0.0000 C   0  0
    3.5330   -0.5548    0.0000 C   0  0
    2.2985   -1.2746    0.0000 O   0  0
    4.0214   -1.2161    0.0000 O   0  0
    4.0157    0.1189    0.0000 C   0  0
    3.7565    0.9021    0.0000 C   0  0
    4.8014   -0.1327    0.0000 C   0  0
    4.8016   -0.9565    0.0000 C   0  0
    5.5139   -1.3664    0.0000 C   0  0
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    5.5095    0.2794    0.0000 C   0  0
   -3.4819    0.1542    0.0000 S   0  0
   -3.4875    0.9833    0.0000 O   0  0
   -3.4698   -0.6704    0.0000 N   0  0
   -4.1376   -1.1551    0.0000 C   0  0  2  0  0  0
   -4.1382   -1.9801    0.0000 C   0  0
   -4.8531   -2.3920    0.0000 C   0  0
   -3.4241   -2.3932    0.0000 C   0  0
   -4.8517   -0.7420    0.0000 C   0  0
   -4.8510    0.0830    0.0000 O   0  0
   -5.5665   -1.1539    0.0000 O   0  0
   -4.3083    0.1583    0.0000 O   0  0
    5.5057    1.1044    0.0000 C   0  0
    6.2183    1.5201    0.0000 C   0  0
    6.2145    2.3451    0.0000 C   0  0
    6.9271    2.7609    0.0000 O   0  0
    6.9233    3.5859    0.0000 C   0  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
 37 38  1  0
 15 17  1  0
 38 39  1  0
 18 15  2  0
 39 40  1  0
  8  9  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
5.39794000867204

><pIC50 value against TTDC00150>
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 TTDC00104>
8.7851561519523

><pIC50 value against TTDC00150>
8.25963731050576

$$$$

  SciTegic10191216002D

 32 33  0  0  0  0            999 V2000
   -3.3917   -5.0792    0.0000 C   0  0
   -3.3917   -5.9042    0.0000 C   0  0
   -2.6796   -6.3125    0.0000 C   0  0
   -1.9676   -5.9042    0.0000 N   0  0
   -1.9676   -5.0792    0.0000 C   0  0
   -2.6796   -4.6625    0.0000 C   0  0
   -3.4000   -4.2500    0.0000 C   0  0
   -3.4029   -3.4250    0.0000 O   0  0
   -4.1130   -4.6650    0.0000 N   0  0
   -1.9708   -4.2458    0.0000 C   0  0
   -1.1458   -4.2458    0.0000 S   0  0
   -0.3208   -4.2458    0.0000 C   0  0
   -1.1458   -3.4208    0.0000 O   0  0
   -1.1458   -5.0708    0.0000 O   0  0
    0.0898   -4.9626    0.0000 C   0  0
    0.9140   -4.9630    0.0000 C   0  0
    1.3274   -4.2480    0.0000 C   0  0
    0.9104   -3.5311    0.0000 C   0  0
    0.0876   -3.5343    0.0000 C   0  0
    2.1524   -4.2469    0.0000 O   0  0
    2.5658   -4.9608    0.0000 C   0  0
    2.1543   -5.6758    0.0000 C   0  0
    1.7375   -6.3875    0.0000 C   0  0
    1.3206   -7.0994    0.0000 C   0  0
   -4.8289   -4.2551    0.0000 O   0  0
   -1.2538   -6.3177    0.0000 C   0  0
   -1.2550   -7.1427    0.0000 O   0  0
   -0.5387   -5.9062    0.0000 O   0  0
   -1.9700   -7.5542    0.0000 C   0  0
   -2.6875   -7.9583    0.0000 C   0  0
   -1.5618   -8.2711    0.0000 C   0  0
   -2.3795   -6.8380    0.0000 C   0  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 29 31  1  0
  1  2  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00104>
5.65169513695184

><pIC50 value against TTDC00150>
5.54363396687096

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
    1.5098   -3.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9272   -4.6764    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7488   -4.6764    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1642   -3.9627    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7467   -3.2453    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9249   -3.2453    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9900   -3.9627    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8166   -3.9627    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9900   -3.1379    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9900   -4.7912    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2931   -4.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0659   -3.5595    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2894   -3.3080    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7313   -3.0718    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6892   -3.9594    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2751   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5487   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3752   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0659   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  7 10  2  0     0  0
  8 11  1  0     0  0
 12 13  1  0     0  0
 13  8  1  0     0  0
 12 14  1  6     0  0
  1 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  3  0     0  0
 18 19  1  0     0  0
 11 20  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDC00150>
5.92081875395237

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 36  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 38 31  1  0     0  0
 39 22  1  0     0  0
 29 32  1  0     0  0
 27 13  2  0     0  0
 37 31  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
7.74472749489669

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    1.1637  -12.6565    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8747  -12.2380    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8678  -11.4131    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5788  -10.9946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1499  -11.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926  -12.6445    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1750  -13.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0916  -11.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0966  -13.3038    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4458  -12.2500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2708  -11.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0368  -12.9665    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8565  -11.5345    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2692  -11.0053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9850  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7015  -11.0074    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6978  -11.8386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9814  -12.2472    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4171  -10.5968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4170   -9.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1317   -9.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8460   -9.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8412  -10.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1259  -11.0075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5621   -9.3618    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.8750   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0208   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -1.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5167   -1.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1875   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.7750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4083    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    2.0583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7375    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  3  1  0     0  0
  6 10  1  1     0  0
  7 11  1  6     0  0
 12  2  2  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 10  2  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 28  2  0     0  0
 21 27  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 10  1  0     0  0
 25 30  1  0     0  0
 26  5  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 25  1  0     0  0
 32 18  1  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  4  3  1  0     0  0
 33 34  1  0     0  0
  7 13  1  0     0  0
 21 16  2  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDC00150>
8.29242982390206

$$$$

          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 TTDC00104>
8.92081875395237

><pIC50 value against TTDC00150>
8.95860731484177

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
  8 24  1  1     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  6     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDC00150>
6.67778070526608

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
9.34678748622466

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.30980391997149

><pIC50 value against TTDC00150>
6.82390874094432

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
7.48148606012211

$$$$

          11280715122D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00150>
9.34678748622466

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.82390874094432

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   14.4388    0.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4388    0.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1533   -0.4079    0.0000 N   0  0  3  0  0  0           0  0  0
   15.8724    0.0046    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8724    0.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1533    1.2514    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4342    1.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7208    1.2494    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4320    2.4890    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0051    1.6599    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8598    1.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5782    1.2629    0.0000 S   0  0  3  0  0  0           0  0  0
   17.2853    0.8526    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9881    1.9791    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1751    0.5431    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2807    0.0340    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9868   -0.3762    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6967    0.0309    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6959    0.8526    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9892    1.2592    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4108   -0.3824    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1257    0.0295    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8399   -0.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5482   -0.7929    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2586   -1.2055    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1522   -1.2330    0.0000 S   0  0  3  0  0  0           0  0  0
   15.9773   -1.2374    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3271   -1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1511   -2.0581    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4372   -2.4647    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4340   -3.2861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1462   -3.7035    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8632   -3.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8679   -2.4654    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
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.29242982390206

><pIC50 value against TTDC00150>
6.70996538863748

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
10

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDC00150>
8.34678748622466

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.44369749923271

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.85387196432176

><pIC50 value against TTDC00150>
6.74472749489669

$$$$

          11290715552D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    1.7471   -0.2190    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4581    0.1995    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4511    1.0244    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1621    1.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7332    1.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1760   -0.2070    0.0000 P   0  0  3  0  0  0           0  0  0
    3.7583   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6749    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6800   -0.8663    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292    0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201   -0.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4399    0.9030    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3142    1.4322    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4016    1.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1182    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1144    0.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3980    0.1903    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8338    1.8407    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5471    1.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2627    1.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2623    2.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9770    3.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6914    2.6585    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6865    1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9712    1.4224    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.0087739243075

><pIC50 value against TTDC00150>
6.08618614761628

$$$$

          11280715482D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
   -0.4833    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167    0.7333    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.7208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 26  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 24  2  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
  8 23  1  1     0  0
 24 22  1  0     0  0
 25 21  2  0     0  0
 26 34  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 15  2  0     0  0
 30 10  1  0     0  0
 31  3  1  0     0  0
 32 20  2  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 17 25  1  0     0  0
 26 33  2  0     0  0
  9  7  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09151498112135

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

  SciTegic10191216022D

 31 32  0  0  0  0            999 V2000
    4.6956   -6.7846    0.0000 C   0  0
    4.6956   -7.6130    0.0000 C   0  0
    5.4125   -8.0225    0.0000 N   0  0
    6.1245   -7.6130    0.0000 C   0  0
    6.1245   -6.7846    0.0000 C   0  0
    5.4125   -6.3701    0.0000 C   0  0
    4.6906   -5.9560    0.0000 C   0  0
    4.6871   -5.1273    0.0000 O   0  0
    3.9726   -6.3731    0.0000 N   0  0
    3.2514   -5.9571    0.0000 O   0  0
    5.4125   -8.8511    0.0000 C   0  0
    4.6977   -9.2652    0.0000 O   0  0
    6.1275   -9.2652    0.0000 C   0  0
    6.1275  -10.0937    0.0000 C   0  0
    6.8423   -8.8511    0.0000 C   0  0
    7.5618   -9.2652    0.0000 C   0  0
    6.1224   -5.9486    0.0000 C   0  0
    6.8397   -6.3572    0.0000 S   0  0
    7.5535   -6.7625    0.0000 C   0  0
    7.2473   -5.6466    0.0000 O   0  0
    6.4420   -7.0709    0.0000 O   0  0
    7.5528   -7.5875    0.0000 C   0  0
    8.2612   -7.9928    0.0000 C   0  0
    8.9693   -7.5833    0.0000 C   0  0
    8.9642   -6.7596    0.0000 C   0  0
    8.2552   -6.3537    0.0000 C   0  0
    9.6846   -7.9882    0.0000 N   0  0
    9.6881   -8.8083    0.0000 C   0  0
   10.3989   -9.2177    0.0000 C   0  0
   11.1062   -9.6203    0.0000 C   0  0
   11.8150  -10.0272    0.0000 C   0  0
  6  7  1  0
 15 16  1  0
  6 17  1  0
  1  2  1  0
 17 18  1  0
  1  6  1  0
 18 19  1  0
  7  8  2  0
 18 20  2  0
  2  3  1  0
 18 21  2  0
  7  9  1  0
 19 22  2  0
  3  4  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
  3 11  1  0
 25 26  2  0
 26 19  1  0
  5  6  1  0
 24 27  1  0
 11 12  2  0
 27 28  1  0
 11 13  1  0
 28 29  1  0
 13 14  1  0
 29 30  3  0
 13 15  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
5.88206616496036

><pIC50 value against TTDC00150>
5.60624935965192

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280715312D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
10.0457574905607

><pIC50 value against TTDC00150>
8.38721614328026

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDC00150>
6.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.50863830616573

><pIC50 value against TTDC00150>
5.29929628285498

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10.7958800173441

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDC00150>
9

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.76447155309245

><pIC50 value against TTDC00150>
7.87289520163519

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    4.3292   -4.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -4.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0375   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7167   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.7792    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  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 13  2  0     0  0
 26 13  1  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 24  2  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 31  1  0     0  0
 36 33  2  0     0  0
 37 32  1  0     0  0
 29 37  2  0     0  0
 18 19  2  0     0  0
 30 35  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.73518217699046

><pIC50 value against TTDC00150>
6.79317412396815

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDC00150>
8.92081875395237

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00150>
6.67778070526608

$$$$

          11280715532D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

  SciTegic02131210002D

 30 31  0  0  0  0            999 V2000
   -1.1501   -0.8876    0.0000 O   0  0
   -1.5584   -0.1750    0.0000 S   0  0
   -1.9713   -0.8850    0.0000 O   0  0
   -2.9835   -0.1792    0.0000 C   0  0  1  0  0  0
   -2.2691    0.2333    0.0000 N   0  0
   -2.2699    1.0584    0.0000 C   0  0
   -3.6981    0.2333    0.0000 C   0  0
   -2.9835   -1.0043    0.0000 C   0  0
   -3.6981    1.0584    0.0000 O   0  0
   -4.4126   -0.1792    0.0000 N   0  0
   -5.1271    0.2333    0.0000 O   0  0
   -0.8400    0.2340    0.0000 C   0  0
   -0.1296   -0.1808    0.0000 C   0  0
   -0.1354    1.4693    0.0000 C   0  0
   -0.8464    1.0548    0.0000 C   0  0
    0.5843    1.0573    0.0000 C   0  0
    0.5808    0.2352    0.0000 C   0  0
    1.2900   -0.1771    0.0000 C   0  0
    2.0030    0.2316    0.0000 C   0  0
    2.0025    1.0569    0.0000 C   0  0
    1.2928    1.4654    0.0000 C   0  0
   -1.5557    1.4716    0.0000 C   0  0
   -1.5566    2.2967    0.0000 C   0  0
   -0.8425    2.7100    0.0000 C   0  0
   -2.2715    2.7085    0.0000 C   0  0
   -3.6981   -1.4168    0.0000 C   0  0
   -2.2691   -1.4168    0.0000 C   0  0
    2.7170   -0.1818    0.0000 O   0  0
    3.4321    0.2298    0.0000 C   0  0
    4.1461   -0.1836    0.0000 C   0  0
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 19 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
5.03621217265444

><pIC50 value against TTDC00150>
6.21968268785985

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDC00150>
6.58502665202918

$$$$

  SciTegic10191216002D

 30 31  0  0  0  0            999 V2000
    5.8250    1.1250    0.0000 C   0  0
    5.8250    0.3000    0.0000 C   0  0
    6.5370   -0.1083    0.0000 C   0  0
    7.2490    0.3000    0.0000 N   0  0
    7.2490    1.1250    0.0000 C   0  0
    6.5370    1.5417    0.0000 C   0  0
    5.8167    1.9542    0.0000 C   0  0
    5.8137    2.7792    0.0000 O   0  0
    5.1037    1.5391    0.0000 N   0  0
    7.2458    1.9583    0.0000 C   0  0
    8.0708    1.9583    0.0000 S   0  0
    8.8958    1.9583    0.0000 C   0  0
    8.0708    2.7833    0.0000 O   0  0
    8.0708    1.1333    0.0000 O   0  0
    9.3065    1.2415    0.0000 C   0  0
   10.1307    1.2412    0.0000 C   0  0
   10.5440    1.9562    0.0000 C   0  0
   10.1271    2.6730    0.0000 C   0  0
    9.3042    2.6699    0.0000 C   0  0
   11.3690    1.9573    0.0000 O   0  0
   11.7825    1.2434    0.0000 C   0  0
   11.3709    0.5284    0.0000 C   0  0
   10.9542   -0.1833    0.0000 C   0  0
   10.5373   -0.8953    0.0000 C   0  0
    4.3877    1.9491    0.0000 O   0  0
    7.9629   -0.1135    0.0000 C   0  0
    7.9617   -0.9385    0.0000 O   0  0
    8.6780    0.2979    0.0000 O   0  0
    7.2466   -1.3500    0.0000 C   0  0
    7.2454   -2.1750    0.0000 C   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  6 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  3  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
  9 25  1  0
  5  6  1  0
  4 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
5.78781239559604

><pIC50 value against TTDC00150>
5.95860731484178

$$$$

  SciTegic04021211102D

 38 42  0  0  0  0            999 V2000
    6.6455   -3.8611    0.0000 N   0  0
    5.9411   -4.2769    0.0000 C   0  0
    5.9542   -5.0950    0.0000 C   0  0  2  0  0  0
    6.6616   -5.4902    0.0000 C   0  0
    7.7999   -5.2530    0.0000 C   0  0
    7.7812   -4.0877    0.0000 C   0  0
    7.3537   -5.0742    0.0000 C   0  0
    7.3448   -4.2683    0.0000 C   0  0
    5.2519   -5.5149    0.0000 C   0  0
    4.5352   -5.9221    0.0000 C   0  0
    5.9454   -5.9080    0.0000 O   0  0
    3.8184   -6.3297    0.0000 C   0  0
    3.1075   -5.9097    0.0000 C   0  0
    2.3911   -6.3166    0.0000 C   0  0
    2.3853   -7.1421    0.0000 C   0  0
    3.1016   -7.5589    0.0000 C   0  0
    3.8151   -7.1496    0.0000 C   0  0
    1.6682   -7.5511    0.0000 O   0  0
    0.9554   -7.1346    0.0000 C   0  0
    0.9623   -6.3114    0.0000 C   0  0
    0.2504   -5.8951    0.0000 C   0  0
   -0.4677   -6.3041    0.0000 C   0  0
   -0.4693   -7.1339    0.0000 C   0  0
    0.2432   -7.5465    0.0000 C   0  0
   -1.1817   -5.8881    0.0000 C   0  0
   -1.1784   -5.0618    0.0000 O   0  0
   -1.8989   -6.2985    0.0000 N   0  0
   -2.6130   -5.8825    0.0000 C   0  0
   -3.3302   -6.2929    0.0000 C   0  0
   -4.0449   -5.8772    0.0000 C   0  0
   -4.7618   -6.2869    0.0000 C   0  0
   -4.7653   -7.1142    0.0000 C   0  0
   -4.0463   -7.5300    0.0000 C   0  0
   -3.3325   -7.1179    0.0000 C   0  0
   -5.4749   -5.8710    0.0000 O   0  0
   -6.1917   -6.2806    0.0000 C   0  0
   -5.4829   -7.5259    0.0000 O   0  0
   -6.1982   -7.1105    0.0000 C   0  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  5  6  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  1  6  1  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 31 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 32 37  1  0
  1  8  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
5.9

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic02131210002D

 30 32  0  0  0  0            999 V2000
   12.9843  -21.0308    0.0000 O   0  0
   12.5759  -20.3182    0.0000 S   0  0
   12.1630  -21.0281    0.0000 O   0  0
   11.1508  -20.3223    0.0000 C   0  0  1  0  0  0
   11.8654  -19.9098    0.0000 N   0  0
   11.8645  -19.0847    0.0000 C   0  0
   10.4363  -19.9098    0.0000 C   0  0
   11.1508  -21.1474    0.0000 C   0  0
   10.4363  -19.0847    0.0000 O   0  0
    9.7218  -20.3223    0.0000 N   0  0
    9.0073  -19.9098    0.0000 O   0  0
   13.2944  -19.9091    0.0000 C   0  0
   14.0048  -20.3240    0.0000 C   0  0
   13.9989  -18.6739    0.0000 C   0  0
   13.2881  -19.0884    0.0000 C   0  0
   14.7187  -19.0858    0.0000 C   0  0
   14.7152  -19.9080    0.0000 C   0  0
   15.4243  -20.3202    0.0000 C   0  0
   16.1374  -19.9116    0.0000 C   0  0
   16.1369  -19.0862    0.0000 C   0  0
   15.4271  -18.6777    0.0000 C   0  0
   12.5786  -18.6715    0.0000 C   0  0
   12.5778  -17.8464    0.0000 C   0  0
   13.2919  -17.4332    0.0000 C   0  0
   11.8629  -17.4346    0.0000 C   0  0
   10.4345  -21.5587    0.0000 C   0  0
   10.4325  -22.3802    0.0000 C   0  0
   11.1452  -22.7966    0.0000 O   0  0
   11.8616  -22.3853    0.0000 C   0  0
   11.8652  -21.5576    0.0000 C   0  0
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
  8 26  1  0
 12 13  2  0
 13 17  1  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
  8 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
7.09151498112135

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

          11280714452D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00150>
7.09151498112135

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDC00150>
6.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211252D

 42 46  0  0  0  0            999 V2000
   -4.3750  -14.0667    0.0000 C   0  0
   -4.3750  -14.8917    0.0000 C   0  0
   -3.6630  -15.3000    0.0000 O   0  0
   -2.9510  -14.8917    0.0000 C   0  0
   -2.9510  -14.0667    0.0000 C   0  0
   -3.6630  -13.6500    0.0000 C   0  0
   -4.3906  -13.2423    0.0000 C   0  0
   -4.4021  -12.4174    0.0000 O   0  0
   -5.0993  -13.6647    0.0000 N   0  0
   -5.8194  -13.2621    0.0000 O   0  0
   -2.9542  -13.2333    0.0000 S   0  0
   -2.2365  -13.6402    0.0000 C   0  0
   -2.2338  -14.4636    0.0000 C   0  0
   -1.5170  -14.8704    0.0000 C   0  0
   -0.8048  -14.4523    0.0000 C   0  0
   -0.8139  -13.6230    0.0000 C   0  0
   -1.5313  -13.2200    0.0000 C   0  0
   -0.0866  -14.8582    0.0000 N   0  0
   -0.0820  -15.6843    0.0000 C   0  0
    0.6321  -16.0902    0.0000 C   0  0
    1.3452  -15.6747    0.0000 C   0  0
    1.3396  -14.8487    0.0000 C   0  0
    0.6209  -14.4383    0.0000 C   0  0
    2.0619  -16.0833    0.0000 C   0  0
    2.0663  -16.9083    0.0000 O   0  0
    2.7741  -15.6670    0.0000 N   0  0
   -3.3708  -12.5167    0.0000 O   0  0
   -2.5458  -12.5167    0.0000 O   0  0
    3.4886  -16.0808    0.0000 C   0  0
    3.4820  -14.4318    0.0000 C   0  0
    2.7657  -14.8463    0.0000 C   0  0
    4.1985  -14.8426    0.0000 N   0  0
    4.1956  -15.6665    0.0000 C   0  0
    4.9131  -14.4304    0.0000 C   0  0
    5.6257  -14.8460    0.0000 C   0  0
    6.3398  -14.4344    0.0000 C   0  0
    6.3405  -13.6085    0.0000 C   0  0
    5.6211  -13.1960    0.0000 C   0  0
    4.9100  -13.6099    0.0000 C   0  0
    7.0545  -13.1953    0.0000 C   0  0
    7.7694  -13.6071    0.0000 C   0  0
    7.0537  -12.3703    0.0000 O   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
  7  9  1  0
 37 40  1  0
  2  3  1  0
 40 41  1  0
  9 10  1  0
 40 42  2  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDC00150>
8.17392519729917

$$$$

          11280715192D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDC00150>
6.20760831050175

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.5155    1.8080    0.0000 C   0  0
    7.7993    1.3966    0.0000 C   0  0
    7.7975    0.5752    0.0000 C   0  0
    8.5102    0.1590    0.0000 N   0  0
    9.2264    0.5704    0.0000 C   0  0
    9.2299    1.3981    0.0000 C   0  0
    9.2298    2.2207    0.0000 S   0  0
    9.6422    2.9353    0.0000 O   0  0
    8.8172    2.9351    0.0000 O   0  0
    9.9444    1.8084    0.0000 C   0  0
    9.9432    0.9810    0.0000 C   0  0
   10.6581    0.5681    0.0000 C   0  0
   11.3745    0.9815    0.0000 C   0  0
   11.3716    1.8120    0.0000 C   0  0
   10.6563    2.2211    0.0000 C   0  0
   12.0896    0.5701    0.0000 O   0  0
    7.8009    2.2204    0.0000 C   0  0
    7.8007    3.0454    0.0000 O   0  0
    7.0865    1.8077    0.0000 N   0  0
    6.3719    2.2200    0.0000 O   0  0
   12.8034    0.9837    0.0000 C   0  0
   13.5152    0.5719    0.0000 C   0  0
   13.5075    2.2219    0.0000 C   0  0
   12.7972    1.8066    0.0000 C   0  0
   14.2247    1.8126    0.0000 C   0  0
   14.2314    0.9888    0.0000 C   0  0
   14.9365    2.2298    0.0000 O   0  0
    8.5073   -0.6660    0.0000 C   0  0
   15.6536    1.8220    0.0000 C   0  0
   16.3654    2.2392    0.0000 F   0  0
   15.6590    0.9970    0.0000 F   0  0
   16.3625    1.4125    0.0000 F   0  0
    7.7914   -1.0760    0.0000 C   0  0
    7.0784   -0.6609    0.0000 O   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          11280714552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.21467016498923

><pIC50 value against TTDC00150>
6.99139982823808

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.10790539730952

><pIC50 value against TTDC00150>
8.67778070526608

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDC00150>
5.39794000867204

$$$$

          11280715072D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.6341  -10.1609    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5191  -11.1603    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7137  -10.9821    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3907   -9.8316    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9376  -10.4492    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7587  -10.3698    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.9163  -10.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9163  -11.4056    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018  -11.8181    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4827  -11.4056    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4827  -10.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018  -10.1589    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9209   -9.7464    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4913   -9.7396    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7729  -10.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0624   -9.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7650  -10.9702    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0605   -8.9018    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6565   -8.4953    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3685   -8.9137    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3590   -9.7430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6414  -10.1457    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0870   -8.5081    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7975   -8.9275    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5159   -8.5219    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5200   -7.6961    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2376   -7.2906    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9491   -7.7100    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2204   -8.9410    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9353   -8.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6381   -8.9584    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6272   -9.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9075  -10.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2077   -9.7563    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2451   -6.4656    0.0000 C   0  0  0  0  0  0           0  0  0
 15 17  2  0     0  0
  4  5  1  0     0  0
 16 18  2  0     0  0
  5  2  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
  7 12  1  0     0  0
 20 21  1  0     0  0
  8  9  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  7  8  1  0     0  0
 27 28  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  2  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  1  2  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
 34 29  2  0     0  0
  1  4  1  0     0  0
 27 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79642322502203

><pIC50 value against TTDC00150>
6.1232050237993

$$$$

          11280715432D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.02227639471115

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.88605664769316

><pIC50 value against TTDC00150>
6.16621562534352

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDC00150>
8.58502665202918

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   -1.0358    3.3297    0.0000 C   0  0
   -1.8632    3.3327    0.0000 C   0  0
   -2.2777    2.6188    0.0000 C   0  0
   -1.8660    1.9014    0.0000 C   0  0
   -1.0354    1.9024    0.0000 C   0  0
   -0.6247    2.6169    0.0000 C   0  0
    0.2003    2.6175    0.0000 C   0  0
    0.6095    1.9037    0.0000 C   0  0
    1.4337    1.9040    0.0000 C   0  0
    1.8466    2.6193    0.0000 C   0  0
    1.4291    3.3358    0.0000 C   0  0
    0.6062    3.3321    0.0000 C   0  0
    2.6716    2.6210    0.0000 N   0  0
    3.0871    1.9083    0.0000 C   0  0
    3.9121    1.9118    0.0000 C   0  0
    2.6777    1.1921    0.0000 O   0  0
    4.4006    1.2506    0.0000 O   0  0
    4.3949    2.5855    0.0000 C   0  0
    4.1357    3.3688    0.0000 C   0  0
    5.1806    2.3339    0.0000 C   0  0
    5.1808    1.5102    0.0000 C   0  0
    5.8931    1.1002    0.0000 C   0  0
    6.6058    1.5129    0.0000 C   0  0
    6.6016    2.3398    0.0000 C   0  0
    5.8887    2.7460    0.0000 C   0  0
    5.8849    3.5710    0.0000 O   0  0
   -3.1027    2.6209    0.0000 S   0  0
   -3.0907    1.7962    0.0000 N   0  0
   -3.7584    1.3116    0.0000 C   0  0  2  0  0  0
   -3.7591    0.4866    0.0000 C   0  0
   -4.4739    0.0747    0.0000 C   0  0
   -3.0450    0.0735    0.0000 C   0  0
   -4.4725    1.7247    0.0000 C   0  0
   -4.4718    2.5497    0.0000 O   0  0
   -5.1873    1.3128    0.0000 O   0  0
   -3.9292    2.6292    0.0000 O   0  0
   -3.1083    3.4500    0.0000 O   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
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 23 24  1  0
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 12  7  1  0
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  6  1  1  0
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 27 28  1  0
  1  2  2  0
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 13 14  1  0
 29 30  1  1
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 30 31  1  0
 14 15  1  0
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 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 27 36  2  0
 17 21  1  0
 27 37  2  0
M  END

><pIC50 value against TTDC00104>
6.42136079003193

><pIC50 value against TTDC00150>
8.21467016498923

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    3.0042   -6.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0042   -7.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2875   -7.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8542   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -5.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.5500    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.5750   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.2792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8625   -7.5792    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.9792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8417   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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  3  2  1  0     0  0
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  5  4  3  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
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  9  8  3  0     0  0
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 11  1  2  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14 23  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18 32  1  0     0  0
 19  3  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
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 23 17  1  0     0  0
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 26 15  1  0     0  0
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 29 22  1  0     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 24 14  1  0     0  0
 22 28  2  0     0  0
 18 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.55284196865778

><pIC50 value against TTDC00150>
6.94

$$$$

  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
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   -0.7944   -3.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
 15 16  1  0  0  0  0
  7 10  1  0  0  0  0
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  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
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M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDC00150>
5.76955107862173

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.8219  -22.7466    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8219  -23.5770    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5370  -23.9900    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2568  -23.5770    0.0000 C   0  0  0  0  0  0           0  0  0
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   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
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    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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    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
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 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
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 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
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 22 23  1  0     0  0
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 23 24  3  0     0  0
 11 12  1  0     0  0
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 31 32  2  0     0  0
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 13 16  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25570701687732

><pIC50 value against TTDC00150>
6.58670023591875

$$$$

  CDK    9/16/09,10:9

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.2569   -8.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -8.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -9.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -8.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -6.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2565   -7.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9605   -7.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
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 17 20  1  0  0  0  0 
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 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
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 23 24  1  0  0  0  0 
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 25 27  1  0  0  0  0 
 26 22  1  0  0  0  0 
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 26 27  1  0  0  0  0 
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 27 28  2  0  0  0  0 
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 28 29  1  0  0  0  0 
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 29 30  2  0  0  0  0 
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 30 31  1  0  0  0  0 
 31 26  2  0  0  0  0 
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  6 33  1  0  0  0  0 
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 33 34  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.85356186471423

><pIC50 value against TTDC00150>
6.35654732351381

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
   -0.8178    5.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3256   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.32790214206428

><pIC50 value against TTDC00150>
8.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 33  2  0     0  0
 29 31  2  0     0  0
 30 18  1  0     0  0
 31 24  1  0     0  0
 32 23  2  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 37 35  2  0     0  0
 38 22  1  0     0  0
 39 37  1  0     0  0
 29 32  1  0     0  0
 13 28  1  0     0  0
 36 37  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
7.72124639904717

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDC00150>
6.72124639904717

$$$$

  SciTegic11161115462D

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

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.60205999132796

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.44369749923271

$$$$

  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
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 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 27  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 31 25  1  0
 32 31  1  0
 25 32  1  0
 13 16  1  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

  SciTegic01161211243D

 42 46  0  0  0  0            999 V2000
   -0.7400  -19.3787    0.0000 C   0  0
   -1.5674  -19.3756    0.0000 C   0  0
   -1.9819  -20.0895    0.0000 C   0  0
   -1.5701  -20.8069    0.0000 C   0  0
   -0.7396  -20.8059    0.0000 C   0  0
   -0.3289  -20.0915    0.0000 C   0  0
    0.4961  -20.0909    0.0000 C   0  0
    0.9053  -20.8046    0.0000 C   0  0
    1.7296  -20.8044    0.0000 C   0  0
    2.1424  -20.0890    0.0000 C   0  0
    1.7249  -19.3725    0.0000 C   0  0
    0.9021  -19.3763    0.0000 C   0  0
    2.9674  -20.0874    0.0000 N   0  0
    3.3830  -20.8000    0.0000 C   0  0
    4.2080  -20.7965    0.0000 C   0  0
    2.9735  -21.5163    0.0000 O   0  0
    4.6964  -21.4577    0.0000 O   0  0
    4.6907  -20.1228    0.0000 C   0  0
    4.4315  -19.3396    0.0000 C   0  0
    5.4764  -20.3744    0.0000 C   0  0
    5.4766  -21.1982    0.0000 C   0  0
    6.1889  -21.6081    0.0000 C   0  0
    6.9016  -21.1954    0.0000 C   0  0
    6.8974  -20.3685    0.0000 C   0  0
    6.1845  -19.9623    0.0000 C   0  0
    6.1807  -19.1373    0.0000 N   0  0
   -2.8069  -20.0875    0.0000 S   0  0
   -2.8125  -19.2583    0.0000 O   0  0
   -2.7948  -20.9121    0.0000 N   0  0
   -3.4626  -21.3967    0.0000 C   0  0  2  0  0  0
   -3.4632  -22.2217    0.0000 C   0  0
   -4.1781  -22.6336    0.0000 C   0  0
   -2.7491  -22.6348    0.0000 C   0  0
   -4.1767  -20.9836    0.0000 C   0  0
   -4.1760  -20.1586    0.0000 O   0  0
   -4.8915  -21.3955    0.0000 O   0  0
   -3.6333  -20.0833    0.0000 O   0  0
    6.8922  -18.7264    0.0000 C   0  0
    6.8904  -17.9050    0.0000 C   0  0
    6.1759  -17.4920    0.0000 O   0  0
    5.4615  -17.9065    0.0000 C   0  0
    5.4616  -18.7341    0.0000 C   0  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 27 37  2  0
 26 38  1  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
 26 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
M  END

><pIC50 value against TTDC00104>
5.78781239559604

><pIC50 value against TTDC00150>
7.49485002168009

$$$$

          02060813472D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
   -4.2534  -13.6262    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2534  -14.4559    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5388  -14.8684    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8198  -14.4559    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8198  -13.6262    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5388  -13.2091    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2579  -12.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9712  -13.2111    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2602  -11.9716    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6869  -12.8006    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8325  -12.7921    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1140  -13.1976    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4071  -13.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7042  -12.4816    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5171  -13.9174    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4117  -14.4264    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7056  -14.8367    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042  -14.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0035  -13.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7032  -13.2013    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5400  -15.6934    0.0000 S   0  0  3  0  0  0           0  0  0
   -3.5475  -16.5137    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7150  -15.6977    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3650  -15.6936    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7183  -14.8427    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4332  -14.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1472  -14.8442    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8554  -15.2534    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5659  -15.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5521  -17.3387    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3725  -16.5077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7225  -16.5152    0.0000 C   0  0  0  0  0  0           0  0  0
 13 16  2  0     0  0
  7  8  1  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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 21 24  2  0     0  0
 11 12  1  0     0  0
 18 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 27 28  3  0     0  0
 12 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 22 30  1  0     0  0
 12 15  2  0     0  0
 22 31  1  0     0  0
  1  2  1  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00150>
6.62342304294349

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9152   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -7.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -7.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -6.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -5.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -5.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -7.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.14874165128093

><pIC50 value against TTDC00150>
6.0268721464003

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDC00150>
8.36653154442041

$$$$

  SciTegic11161115462D

 28 30  0  0  0  0            999 V2000
    6.5946  -11.2961    0.0000 C   0  0
    5.8784  -11.7076    0.0000 C   0  0
    5.8767  -12.5290    0.0000 C   0  0
    6.5894  -12.9452    0.0000 O   0  0
    7.3056  -12.5337    0.0000 C   0  0
    7.3090  -11.7061    0.0000 C   0  0
    7.3090  -10.8835    0.0000 S   0  0
    7.7213  -10.1689    0.0000 O   0  0
    6.8963  -10.1691    0.0000 O   0  0
    8.0236  -11.2958    0.0000 C   0  0
    8.0224  -12.1232    0.0000 C   0  0
    8.7372  -12.5360    0.0000 C   0  0
    9.4537  -12.1227    0.0000 C   0  0
    9.4508  -11.2922    0.0000 C   0  0
    8.7354  -10.8830    0.0000 C   0  0
   10.1688  -12.5341    0.0000 O   0  0
    5.8801  -10.8838    0.0000 C   0  0
    5.8799  -10.0588    0.0000 O   0  0
    5.1657  -11.2965    0.0000 N   0  0
    4.4511  -10.8842    0.0000 O   0  0
   10.8826  -12.1204    0.0000 C   0  0
   11.5944  -12.5323    0.0000 C   0  0
   12.3077  -12.1193    0.0000 C   0  0
   12.3069  -11.2934    0.0000 C   0  0
   11.5867  -10.8822    0.0000 C   0  0
   10.8763  -11.2975    0.0000 C   0  0
   13.0201  -10.8789    0.0000 S   0  0
   13.7358  -11.2893    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

          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
    2.6667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    3.3792   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    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
    1.2375    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333    4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1875    4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    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
  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  9  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 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 TTDC00104>
8.49485002168009

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDC00150>
6.97469413473523

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDC00150>
7.07572071393812

$$$$

  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
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 23 24  2  0
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 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
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  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

  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
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   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 
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 22 23  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3  4  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7  8  2  0  0  0  0 
 28 29  2  0  0  0  0 
  7  9  1  0  0  0  0 
 29 30  1  0  0  0  0 
  9 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 23 26  1  0  0  0  0 
 10 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 10 12  1  0  0  0  0 
 32 33  1  0  0  0  0 
 10 13  1  0  0  0  0 
 14  6  1  6  0  0  0 
 14 34  1  0  0  0  0 
 34 17  1  0  0  0  0 
 15 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

  SciTegic02131210002D

 27 28  0  0  0  0            999 V2000
   -0.8459   -0.9168    0.0000 O   0  0
   -1.2543   -0.2042    0.0000 S   0  0
   -1.6671   -0.9141    0.0000 O   0  0
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    0.1687    1.4401    0.0000 C   0  0
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    0.8885    1.0282    0.0000 C   0  0
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    1.5941   -0.2062    0.0000 C   0  0
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   -1.2516    1.4425    0.0000 C   0  0
   -1.2524    2.2676    0.0000 C   0  0
   -0.5382    2.6808    0.0000 C   0  0
   -1.9673    2.6794    0.0000 C   0  0
   -3.3939   -1.4459    0.0000 C   0  0
   -1.9648   -1.4459    0.0000 C   0  0
  2  1  2  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
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 18 19  1  0
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 19 20  2  0
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 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDC00104>
6.51427857351842

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  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
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    7.3820    2.6198    0.0000 O   0  0
   10.2337    2.6198    0.0000 O   0  0
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   10.4513   -0.2348    0.0000 C   0  0
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   10.4459   -1.6637    0.0000 O   0  0
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   14.1503   -3.8212    0.0000 O   0  0
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   15.3851   -4.5403    0.0000 C   0  0
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  4  1  1  0
 21 24  1  0
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 31 32  1  0
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 35 36  1  0
 36 37  1  0
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 38 39  1  0
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 40 41  1  0
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 46 47  1  0
 22 23  2  0
 47 48  2  0
 48 42  1  0
 23 18  1  0
 46 49  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

          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
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   10.3899  -24.1637    0.0000 O   0  0  0  0  0  0           0  0  0
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    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
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    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
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 14 15  1  0     0  0
  6  8  1  0     0  0
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 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
   -0.4833    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.1167    0.0000 C   0  0  2  0  0  0           0  0  0
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   -2.5458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 20  2  0     0  0
  6 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 11  1  0     0  0
 32 10  1  0     0  0
 33 16  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 38 32  1  0     0  0
 17 26  2  0     0  0
 28 35  2  0     0  0
  9  2  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.14874165128093

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

  SciTegic02131210002D

 26 27  0  0  0  0            999 V2000
   11.9769  -14.8876    0.0000 O   0  0
   11.5681  -14.1745    0.0000 S   0  0
   11.1550  -14.8850    0.0000 O   0  0
   10.1419  -14.1787    0.0000 C   0  0  1  0  0  0
   10.8570  -13.7659    0.0000 N   0  0
   10.8562  -12.9402    0.0000 C   0  0
    9.4269  -13.7659    0.0000 C   0  0
   10.1419  -15.0044    0.0000 C   0  0
    9.4269  -12.9402    0.0000 O   0  0
    8.7118  -14.1787    0.0000 N   0  0
    7.9967  -13.7659    0.0000 O   0  0
    9.4269  -15.4173    0.0000 C   0  0
   10.8570  -15.4173    0.0000 C   0  0
   12.2871  -13.7652    0.0000 C   0  0
   12.9981  -14.1803    0.0000 C   0  0
   12.9922  -12.5289    0.0000 C   0  0
   12.2808  -12.9438    0.0000 C   0  0
   13.7125  -12.9413    0.0000 C   0  0
   13.7090  -13.7640    0.0000 C   0  0
   14.4187  -14.1766    0.0000 C   0  0
   15.1323  -13.7676    0.0000 C   0  0
   15.1318  -12.9417    0.0000 C   0  0
   14.4216  -12.5328    0.0000 C   0  0
   11.2638  -12.2229    0.0000 C   0  0
   10.8459  -11.5107    0.0000 C   0  0
   12.0894  -12.2172    0.0000 C   0  0
  2  1  2  0
  2 14  1  0
  4  8  1  6
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
  8 13  1  0
 24 26  1  0
M  END

><pIC50 value against TTDC00104>
6.51144928349956

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          02060813472D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8679  -21.1540    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8679  -21.9836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5824  -22.3961    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3016  -21.9836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3016  -21.1540    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5824  -20.7368    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8633  -20.3243    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500  -20.7388    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8611  -19.4992    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4343  -20.3283    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2889  -20.3197    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0074  -20.7253    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7144  -21.1356    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4173  -20.0091    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042  -21.4451    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7098  -21.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4160  -22.3644    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1259  -21.9573    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1251  -21.1356    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4184  -20.7290    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5813  -23.2212    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4064  -23.2256    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7563  -23.2215    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8399  -22.3706    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5549  -21.9587    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2691  -22.3719    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9773  -22.7811    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6877  -23.1937    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5739  -24.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2845  -24.4608    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2770  -25.2858    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5577  -25.6879    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5482  -26.5094    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2570  -26.9322    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9771  -26.5275    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9884  -25.6999    0.0000 C   0  0  0  0  0  0           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
  3 21  1  0     0  0
  3  4  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 21 23  2  0     0  0
  4  5  1  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  3  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 21 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  1  0     0  0
 31 32  1  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.43179827593301

><pIC50 value against TTDC00150>
7.36653154442041

$$$$

          11280715322D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDC00150>
6.31425826139774

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.8625   -5.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8542   -6.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -6.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5917   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -8.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -7.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -8.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -8.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 18 21  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDC00150>
8.85387196432176

$$$$

          11280714552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
8

$$$$

          11280715302D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -1.5733  -10.1037    0.0000 C   0  0
   -2.4007  -10.1006    0.0000 C   0  0
   -2.8152  -10.8145    0.0000 C   0  0
   -2.4035  -11.5319    0.0000 C   0  0
   -1.5729  -11.5309    0.0000 C   0  0
   -1.1622  -10.8165    0.0000 C   0  0
   -0.3372  -10.8159    0.0000 C   0  0
    0.0720  -11.5296    0.0000 C   0  0
    0.8962  -11.5294    0.0000 C   0  0
    1.3091  -10.8140    0.0000 C   0  0
    0.8916  -10.0975    0.0000 C   0  0
    0.0687  -10.1013    0.0000 C   0  0
    2.1341  -10.8124    0.0000 N   0  0
    2.5496  -11.5250    0.0000 C   0  0
    3.3746  -11.5215    0.0000 C   0  0
    2.1402  -12.2413    0.0000 O   0  0
    3.8631  -12.1827    0.0000 O   0  0
    3.8574  -10.8478    0.0000 C   0  0
    3.5982  -10.0646    0.0000 C   0  0
    4.6431  -11.0994    0.0000 C   0  0
    4.6433  -11.9232    0.0000 C   0  0
    5.3556  -12.3331    0.0000 C   0  0
    6.0683  -11.9204    0.0000 C   0  0
    6.0641  -11.0935    0.0000 C   0  0
    5.3512  -10.6873    0.0000 C   0  0
    5.3474   -9.8623    0.0000 N   0  0
   -3.6402  -10.8125    0.0000 S   0  0
   -3.6458   -9.9833    0.0000 O   0  0
   -3.6282  -11.6371    0.0000 N   0  0
   -4.2959  -12.1217    0.0000 C   0  0  2  0  0  0
   -4.2966  -12.9467    0.0000 C   0  0
   -5.0114  -13.3586    0.0000 C   0  0
   -3.5825  -13.3598    0.0000 C   0  0
   -5.0100  -11.7086    0.0000 C   0  0
   -5.0093  -10.8836    0.0000 O   0  0
   -5.7248  -12.1205    0.0000 O   0  0
    6.0600   -9.4465    0.0000 C   0  0
   -4.4667  -10.8083    0.0000 O   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 27 38  2  0
M  END

><pIC50 value against TTDC00104>
6.05256627811295

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.62160209905186

><pIC50 value against TTDC00150>
6.41566877563247

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
8.56863623584101

$$$$

          02060813472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   14.2324   -7.2743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2324   -8.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9469   -8.5166    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6660   -8.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6660   -7.2743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9469   -6.8572    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2278   -6.4447    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5145   -6.8592    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2256   -5.6196    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7988   -6.4486    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6534   -6.4401    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3719   -6.8456    0.0000 S   0  0  3  0  0  0           0  0  0
   17.0789   -7.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7818   -6.1296    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9687   -7.5655    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0743   -8.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7804   -8.4849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4903   -8.0777    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4895   -7.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7828   -6.8494    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2044   -8.4909    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9193   -8.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6335   -8.4924    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3417   -8.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0522   -9.3141    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9458   -9.3416    0.0000 S   0  0  3  0  0  0           0  0  0
   15.7709   -9.3459    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1207   -9.3418    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9447  -10.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   14.2309  -10.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2277  -11.3946    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9399  -11.8120    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6568  -11.4017    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6615  -10.5739    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9356  -12.6371    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2190  -13.0459    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6480  -13.0532    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  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
 16 17  1  0     0  0
 32 35  1  0     0  0
  1  6  1  0     0  0
 35 36  2  0     0  0
 17 18  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
6.98296666070122

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          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 TTDC00104>
8.49485002168009

><pIC50 value against TTDC00150>
8.29242982390206

$$$$

  SciTegic02131210002D

 29 31  0  0  0  0            999 V2000
   -0.9008   -8.0568    0.0000 O   0  0
   -1.3094   -7.3437    0.0000 S   0  0
   -1.7227   -8.0542    0.0000 O   0  0
   -2.7356   -7.3479    0.0000 C   0  0  1  0  0  0
   -2.0206   -6.9351    0.0000 N   0  0
   -2.0214   -6.1094    0.0000 C   0  0
   -3.4507   -6.9351    0.0000 C   0  0
   -2.7356   -8.1736    0.0000 C   0  0
   -3.4507   -6.1094    0.0000 O   0  0
   -4.1658   -7.3479    0.0000 N   0  0
   -4.8808   -6.9351    0.0000 O   0  0
   -3.4507   -8.5865    0.0000 C   0  0
   -2.0206   -8.5865    0.0000 C   0  0
   -0.5904   -6.9344    0.0000 C   0  0
    0.1205   -7.3495    0.0000 C   0  0
    0.1147   -5.6981    0.0000 C   0  0
   -0.5968   -6.1130    0.0000 C   0  0
    0.8350   -6.1105    0.0000 C   0  0
    0.8315   -6.9332    0.0000 C   0  0
    1.5412   -7.3458    0.0000 C   0  0
    2.2548   -6.9368    0.0000 C   0  0
    2.2543   -6.1109    0.0000 C   0  0
    1.5440   -5.7020    0.0000 C   0  0
   -1.6139   -5.3921    0.0000 C   0  0
   -0.7879   -5.3892    0.0000 C   0  0
   -0.3803   -4.6727    0.0000 C   0  0
   -0.7979   -3.9602    0.0000 C   0  0
   -1.6271   -3.9686    0.0000 C   0  0
   -2.0307   -4.6856    0.0000 N   0  0
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  2  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
  2 14  1  0
 27 28  1  0
  4  8  1  6
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00104>
6.6345120151091

><pIC50 value against TTDC00150>
8.65757731917779

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715012D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.49485002168009

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.56863623584101

$$$$

  CDK    9/16/09,9:58

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

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDC00150>
6.30980391997149

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
   -3.3887  -25.0753    0.0000 C   0  0
   -4.1049  -25.4867    0.0000 C   0  0
   -4.1067  -26.3081    0.0000 C   0  0
   -3.3939  -26.7243    0.0000 N   0  0
   -2.6777  -26.3129    0.0000 C   0  0
   -2.6743  -25.4853    0.0000 C   0  0
   -2.6743  -24.6626    0.0000 S   0  0
   -2.2620  -23.9481    0.0000 O   0  0
   -3.0870  -23.9483    0.0000 O   0  0
   -1.9598  -25.0750    0.0000 C   0  0
   -1.9609  -25.9023    0.0000 C   0  0
   -1.2461  -26.3152    0.0000 C   0  0
   -0.5297  -25.9019    0.0000 C   0  0
   -0.5325  -25.0713    0.0000 C   0  0
   -1.2479  -24.6622    0.0000 C   0  0
    0.1855  -26.3132    0.0000 O   0  0
   -4.1033  -24.6630    0.0000 C   0  0
   -4.1035  -23.8380    0.0000 O   0  0
   -4.8176  -25.0756    0.0000 N   0  0
   -5.5322  -24.6633    0.0000 O   0  0
    0.8993  -25.8996    0.0000 C   0  0
    1.6110  -26.3114    0.0000 C   0  0
    2.3244  -25.8985    0.0000 C   0  0
    2.3235  -25.0726    0.0000 C   0  0
    1.6034  -24.6614    0.0000 C   0  0
    0.8930  -25.0767    0.0000 C   0  0
   -3.3969  -27.5493    0.0000 C   0  0
   -2.6841  -27.9603    0.0000 C   0  0
    3.0368  -24.6580    0.0000 C   0  0
    3.7525  -25.0685    0.0000 C   0  0
    3.0344  -23.8330    0.0000 C   0  0
   -2.6836  -28.7853    0.0000 O   0  0
   -1.9689  -29.1973    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  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
 28 32  1  0
 10  7  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          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
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 10  3  2  0     0  0
 11  6  1  0     0  0
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 13  7  2  0     0  0
 14  8  1  0     0  0
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 23  5  2  0     0  0
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  4  5  1  0     0  0
 29 28  2  0     0  0
 17 12  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
    5.5933  -15.4154    0.0000 N   0  0
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   -5.8216  -18.6696    0.0000 C   0  0
   -5.1022  -19.0857    0.0000 C   0  0
   -4.3882  -18.6735    0.0000 C   0  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
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  1  2  1  0
 20 21  1  0
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 21 22  2  0
  2  3  1  0
 22 23  1  0
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 23 24  2  0
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 31 32  2  0
  4  7  1  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.2

$$$$

          02060813472D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
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   -4.5284   -6.2885    0.0000 C   0  0  0  0  0  0           0  0  0
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 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
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 18 21  1  0     0  0
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 21 22  1  0     0  0
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 22 23  1  0     0  0
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 23 24  3  0     0  0
 11 12  1  0     0  0
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 28 29  2  0     0  0
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 29 30  1  0     0  0
 12 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20342566678957

><pIC50 value against TTDC00150>
6.68824613894425

$$$$

  Mrv0541 04051115152D          

 28 29  0  0  0  0            999 V2000
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    5.8209    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
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 25 24  1  0  0  0  0
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M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
9.15490195998574

$$$$

  SciTegic01161211243D

 41 45  0  0  0  0            999 V2000
   13.0975   -8.4870    0.0000 C   0  0
   12.2701   -8.4840    0.0000 C   0  0
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   18.5339  -10.5661    0.0000 O   0  0
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 18 19  1  0
  4  5  1  0
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 20 21  2  0
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 11 12  2  0
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 12  7  1  0
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 28 29  1  0
 13 14  1  0
 29 30  1  1
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 30 31  1  0
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 29 33  1  0
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 33 34  2  0
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 26 36  2  0
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 40 41  2  0
 38 39  1  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 37 38  2  0
 39 40  1  0
 41 37  1  0
M  END

><pIC50 value against TTDC00104>
5.68613277963085

><pIC50 value against TTDC00150>
8.19382002601611

$$$$

  SciTegic01161211252D

 34 37  0  0  0  0            999 V2000
   -3.8750   -8.4250    0.0000 C   0  0
   -4.5917   -8.8333    0.0000 C   0  0
   -4.5963   -9.6536    0.0000 C   0  0
   -3.8861  -10.0717    0.0000 O   0  0
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 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
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
5.50863830616573

><pIC50 value against TTDC00150>
7.45593195564972

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -4.4750   -3.8083    0.0000 C   0  0
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   -1.6170   -4.6121    0.0000 C   0  0
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   -0.9139   -3.3647    0.0000 C   0  0
   -1.6313   -2.9616    0.0000 C   0  0
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    0.5321   -5.8318    0.0000 C   0  0
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    1.2396   -4.5904    0.0000 C   0  0
    0.5209   -4.1800    0.0000 C   0  0
    1.9619   -5.8250    0.0000 C   0  0
    1.9663   -6.6500    0.0000 O   0  0
    2.6742   -5.4086    0.0000 N   0  0
   -3.4708   -2.2583    0.0000 O   0  0
   -2.6458   -2.2583    0.0000 O   0  0
    3.3886   -5.8225    0.0000 C   0  0
    3.3820   -4.1735    0.0000 C   0  0
    2.6657   -4.5880    0.0000 C   0  0
    4.0985   -4.5843    0.0000 C   0  0
    4.0956   -5.4082    0.0000 C   0  0
    4.8037   -5.8204    0.0000 C   0  0
    5.5193   -5.4133    0.0000 C   0  0
    5.5222   -4.5894    0.0000 C   0  0
    4.8096   -4.1726    0.0000 C   0  0
 15 18  1  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  2  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  1  6  1  0
 32 37  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
M  END

><pIC50 value against TTDC00104>
5.67778070526608

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

  SciTegic          2D

 34 38  0  0  0  0            999 V2000
   -4.9682    1.0122    0.0000 C   0  0
   -6.2712    1.7552    0.0000 C   0  0
   -6.2792    3.2552    0.0000 C   0  0
   -4.9842    4.0122    0.0000 C   0  0
   -3.6812    3.2691    0.0000 C   0  0
   -3.6732    1.7691    0.0000 C   0  0
   -2.3694    1.0257    0.0000 C   0  0
   -1.0657    0.2822    0.0000 C   0  0
    0.2401   -0.4803    0.0000 C   0  0  2  0  0  0
    1.7154   -2.8132    0.0000 C   0  0
   -0.8577   -3.4393    0.0000 N   0  0
    0.2144   -2.8132    0.0000 C   0  0
    0.2144   -1.5695    0.0000 C   0  0
   -0.8577   -0.9606    0.0000 C   0  0
   -1.9126   -1.5695    0.0000 C   0  0
   -1.9126   -2.8132    0.0000 C   0  0
    1.2678    0.1393    0.0000 O   0  0
   -7.5815    4.0014    0.0000 O   0  0
   -7.5874    5.5022    0.0000 C   0  0
   -8.8878    6.2498    0.0000 C   0  0
   -8.8906    7.7498    0.0000 C   0  0
   -7.5930    8.5023    0.0000 C   0  0
   -6.2925    7.7547    0.0000 C   0  0
   -6.2897    6.2547    0.0000 C   0  0
   -7.5927   10.0031    0.0000 C   0  0
   -8.6321   10.6029    0.0000 O   0  0
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   -6.2931   12.2549    0.0000 C   0  0
   -4.9937   13.0059    0.0000 C   0  0
   -4.9912   14.5060    0.0000 C   0  0
   -3.6910   15.2539    0.0000 C   0  0
   -2.3931   14.5019    0.0000 N   0  0
   -2.3955   13.0019    0.0000 C   0  0
   -3.6957   12.2539    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  3 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
 10  9  1  0
 14  9  1  0
  9 17  1  1
 10 11  1  0
 12 11  1  0
 16 11  1  0
 12 13  1  0
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 15 16  1  0
 19 18  1  0
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 20 21  2  0
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 22 25  1  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  0
 28 29  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 33 32  1  0
 33 34  2  0
M  END

><pIC50 value against TTDC00104>
5.2

><pIC50 value against TTDC00150>
7.1

$$$$

  SciTegic04021211102D

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

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDC00150>
6.52287874528034

$$$$

          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
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    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
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 32 28  1  0     0  0
 33 28  2  0     0  0
 34  8  2  0     0  0
 35 21  1  0     0  0
 36 21  2  0     0  0
 37 34  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  9 24  2  0     0  0
 15 26  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00150>
7.44369749923271

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   14.5620   -6.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   15.3072   -7.1093    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8660   -6.4965    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4552   -5.7876    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6431   -5.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8468   -6.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1317   -6.7623    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1317   -7.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8430   -7.9971    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5412   -7.5931    0.0000 C   0  0  1  0  0  0           0  0  0
   15.2587   -8.0090    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6778   -6.5945    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0659   -5.3787    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2587   -8.8494    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9556   -7.6081    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5379   -9.2631    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8179   -8.8475    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1024   -9.2622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1024  -10.0891    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8234  -10.5052    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5524  -10.0821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4041  -10.4932    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7076  -10.0885    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9872  -10.5060    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5658  -11.3530    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2775  -11.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9872  -11.3517    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5658  -10.5099    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2817  -10.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2817   -9.2830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5704   -8.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8603   -9.2848    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8603  -10.1106    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2775  -12.5845    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 10 11  1  6     0  0
  3 12  2  0     0  0
  5 13  2  0     0  0
 11 14  1  0     0  0
 11 15  2  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 28 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 24  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 26 34  1  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.51286162452281

><pIC50 value against TTDC00150>
6.40671393297954

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   17.5155  -26.0461    0.0000 C   0  0
   16.7993  -26.4576    0.0000 C   0  0
   16.7975  -27.2790    0.0000 C   0  0
   17.5102  -27.6952    0.0000 N   0  0
   18.2264  -27.2837    0.0000 C   0  0
   18.2299  -26.4561    0.0000 C   0  0
   18.2298  -25.6335    0.0000 S   0  0
   18.6422  -24.9189    0.0000 O   0  0
   17.8172  -24.9191    0.0000 O   0  0
   18.9444  -26.0458    0.0000 C   0  0
   18.9432  -26.8732    0.0000 C   0  0
   19.6581  -27.2860    0.0000 C   0  0
   20.3745  -26.8727    0.0000 C   0  0
   20.3716  -26.0422    0.0000 C   0  0
   19.6563  -25.6330    0.0000 C   0  0
   21.0896  -27.2841    0.0000 O   0  0
   16.8009  -25.6338    0.0000 C   0  0
   16.8007  -24.8088    0.0000 O   0  0
   16.0865  -26.0465    0.0000 N   0  0
   15.3719  -25.6341    0.0000 O   0  0
   21.8034  -26.8704    0.0000 C   0  0
   22.5152  -27.2823    0.0000 C   0  0
   23.2285  -26.8693    0.0000 C   0  0
   23.2277  -26.0434    0.0000 C   0  0
   22.5075  -25.6322    0.0000 C   0  0
   21.7972  -26.0475    0.0000 C   0  0
   17.5073  -28.5202    0.0000 C   0  0
   18.2201  -28.9311    0.0000 C   0  0
   23.9410  -25.6289    0.0000 O   0  0
   24.6566  -26.0393    0.0000 C   0  0
   18.2206  -29.7561    0.0000 O   0  0
   18.9353  -30.1682    0.0000 C   0  0
   24.6590  -26.8643    0.0000 C   0  0
   25.3699  -25.6247    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 28 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 30 33  1  0
  7  1  1  0
 30 34  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.3767507096021

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDC00150>
5.41907502432438

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280714482D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.22914798835786

><pIC50 value against TTDC00150>
8.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280714572D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
8.52287874528034

$$$$

          11280715252D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDC00150>
6.87614835903291

$$$$

  SciTegic01161211212D

 30 32  0  0  0  0            999 V2000
   -4.6857   -0.4304    0.0000 C   0  0
   -3.9736   -0.8515    0.0000 C   0  0
   -3.2549   -0.4454    0.0000 C   0  0
   -3.2472    0.3817    0.0000 C   0  0
   -3.9642    0.8010    0.0000 C   0  0
   -4.6799    0.3924    0.0000 C   0  0
   -3.9599    1.6260    0.0000 C   0  0
   -3.2432    2.0347    0.0000 N   0  0
   -4.6722    2.0422    0.0000 O   0  0
   -3.2389    2.8597    0.0000 O   0  0
   -2.5297    0.7889    0.0000 S   0  0
   -1.8183    0.3711    0.0000 N   0  0
   -1.8302   -0.4540    0.0000 C   0  0
   -1.1229   -0.8716    0.0000 C   0  0
   -0.4030   -0.4680    0.0000 C   0  0
   -0.3949    0.3579    0.0000 C   0  0
   -1.1067    0.7802    0.0000 C   0  0
    0.3068   -0.8885    0.0000 O   0  0
    1.0259   -0.4840    0.0000 C   0  0
    1.7323   -0.9087    0.0000 C   0  0
    2.4508   -0.5049    0.0000 C   0  0
    2.4605    0.3209    0.0000 C   0  0
    1.7457    0.7413    0.0000 C   0  0
    1.0301    0.3351    0.0000 C   0  0
   -3.1208    1.3792    0.0000 O   0  0
   -2.1250    1.5083    0.0000 O   0  0
    3.1790    0.7263    0.0000 C   0  0
    3.8894    0.3068    0.0000 F   0  0
    3.1872    1.5513    0.0000 F   0  0
    3.8875    1.1458    0.0000 F   0  0
  7  8  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  4 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 11 25  2  0
 12 13  1  0
 11 26  2  0
  6  1  1  0
 22 27  1  0
  1  2  2  0
 27 28  1  0
  5  7  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00150>
7.55284196865778

$$$$

          11280715482D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
   -0.5208    1.5583    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4875    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.8458    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5208    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 24  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  6  2  0     0  0
 16 22  2  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
  7 21  1  6     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 30  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 10  1  0     0  0
 28  5  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 31  2  0     0  0
 36 32  2  0     0  0
 16 23  1  0     0  0
 24 29  2  0     0  0
  9  8  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.7851561519523

><pIC50 value against TTDC00150>
7.76955107862173

$$$$

          11280715482D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  6  1  0     0  0
 11  7  2  0     0  0
 12 10  1  0     0  0
 13  1  1  0     0  0
 14 31  1  0     0  0
 15 19  2  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 11  1  0     0  0
 19  8  1  0     0  0
 20  9  2  0     0  0
 21 29  1  0     0  0
 22 21  1  0     0  0
 23 12  2  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 18  2  0     0  0
 10 27  1  1     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 30  7  1  0     0  0
 31 37  2  0     0  0
 32 22  1  0     0  0
 33 22  2  0     0  0
 34  3  1  0     0  0
 35 12  1  0     0  0
 36 32  2  0     0  0
 37 33  1  0     0  0
 38 18  1  0     0  0
 39 27  1  0     0  0
 40 27  1  0     0  0
 21 28  2  0     0  0
 36 31  1  0     0  0
  8  4  2  0     0  0
 11 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20065945054642

><pIC50 value against TTDC00150>
8.49485002168009

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.69897000433602

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -1.4919    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4555   -1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -3.0737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7376   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -2.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4827   -1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -2.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  6  2  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
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  8  9  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
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 19 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.68824613894425

><pIC50 value against TTDC00150>
5.84863014975254

$$$$

  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
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.98296666070122

><pIC50 value against TTDC00150>
8.2839966563652

$$$$

          11280715352D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.52287874528034

$$$$

          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
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    6.7292   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
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    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
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    5.7042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 28  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 16  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 23  1  0     0  0
 27 12  2  0     0  0
M  CHG  2   7   1  15  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
7.92081875395237

$$$$

  SciTegic01161211252D

 37 40  0  0  0  0            999 V2000
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   10.1365  -23.1542    0.0000 C   0  0
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   10.8537  -22.7261    0.0000 C   0  0
   11.5705  -23.1329    0.0000 C   0  0
   12.2827  -22.7148    0.0000 C   0  0
   12.2736  -21.8855    0.0000 C   0  0
   11.5562  -21.4825    0.0000 C   0  0
   13.0009  -23.1207    0.0000 N   0  0
   13.0055  -23.9468    0.0000 C   0  0
   13.7196  -24.3527    0.0000 C   0  0
   14.4327  -23.9372    0.0000 C   0  0
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   16.5695  -22.6943    0.0000 C   0  0
   15.8532  -23.1088    0.0000 C   0  0
   17.2860  -23.1051    0.0000 N   0  0
   17.2831  -23.9290    0.0000 C   0  0
   18.0006  -22.6929    0.0000 C   0  0
   18.7150  -23.1056    0.0000 C   0  0
   19.4296  -22.6933    0.0000 O   0  0
   20.1439  -23.1060    0.0000 C   0  0
 15 18  1  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
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 20 21  1  0
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 17 12  1  0
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  1  6  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDC00150>
7.34678748622466

$$$$

  SciTegic01161211243D

 40 43  0  0  0  0            999 V2000
   -1.2608  -14.6162    0.0000 C   0  0
   -2.0882  -14.6131    0.0000 C   0  0
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    6.3687  -13.1340    0.0000 C   0  0
   -4.1542  -15.3167    0.0000 O   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
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 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
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 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
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  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
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 30 31  1  1
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 34 36  1  0
 17 21  1  0
 26 37  1  0
 37 38  2  0
 15 17  1  0
 37 39  1  0
 18 15  2  0
 27 40  2  0
M  END

><pIC50 value against TTDC00104>
5.41907502432438

><pIC50 value against TTDC00150>
7.60205999132796

$$$$

  CDK    9/16/09,10:9

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2925   -8.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.9970   -7.3382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -6.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -7.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -7.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -5.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -4.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -6.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  7  1  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  2  8  2  0  0  0  0 
 15 17  2  0  0  0  0 
 15 18  2  0  0  0  0 
  2  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  1  2  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  3  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 27  3  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.4672456210075

><pIC50 value against TTDC00150>
6.80966830182971

$$$$

  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
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   18.6598   -6.4715    0.0000 F   0  0
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    6.8286   -3.9125    0.0000 C   0  0
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  4  5  1  0
  5  6  1  0
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 44 45  2  0
 45 40  1  0
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 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
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 38 33  1  0
 26 31  2  0
 36 39  1  0
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 39 40  1  0
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 42 43  2  0
 43 44  1  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
 24 49  1  0
 46 47  1  0
 47  1  1  0
  1 48  1  0
 48 49  1  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDC00150>
7.29242982390206

$$$$

          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
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    8.3058   -5.7801    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3351   -7.8654    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0491   -8.2789    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0480   -9.1039    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3311   -9.5126    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3295  -10.3368    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0440  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7615  -10.3352    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7594   -9.5124    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3 28  1  0     0  0
 12 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 12 15  2  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 13 16  2  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
8.95860731484177

$$$$

  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
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    1.8699   -9.9250    0.0000 C   0  0
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    1.1579   -8.6833    0.0000 C   0  0
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   -0.2774   -8.7405    0.0000 N   0  0
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   -1.0091   -8.3595    0.0000 O   0  0
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  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
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 22 23  1  0
  4  5  1  0
 23 24  1  0
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 11 12  1  0
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 11 13  2  0
 25 26  2  0
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 28 24  1  0
 11 14  2  0
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 29 30  2  0
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 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDC00150>
9.18045606445813

$$$$

  CDK    9/16/09,10:7

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.2668   -3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3075   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7600   -1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 22  1  0  0  0  0 
 18 23  2  0  0  0  0 
 11 12  2  0  0  0  0 
 10 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  4 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  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  1  0  0  0  0 
 24 25  1  0  0  0  0 
 16 17  1  0  0  0  0 
 25 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
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 17 19  1  1  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 
  5  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 31  1  0  0  0  0 
 30 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 35  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDC00150>
8.65757731917779

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79317412396815

><pIC50 value against TTDC00150>
8.30980391997149

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.44369749923271

$$$$

  CDK    9/16/09,10:9

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.0332   -3.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -3.1197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -2.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -6.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -6.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -7.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4553   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0457   -3.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -4.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7418   -2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -4.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -3.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  1  1  0  0  0  0 
  3  9  2  0  0  0  0 
  2 10  2  0  0  0  0 
  2 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 32  1  0  0  0  0 
 31 27  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  2  0  0  0  0 
 29 37  1  0  0  0  0 
  1  2  1  0  0  0  0 
  3 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.06803388527183

><pIC50 value against TTDC00150>
6.57511836336893

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
    9.2208  -18.7875    0.0000 C   0  0
    9.2208  -19.6125    0.0000 C   0  0
    9.9329  -20.0208    0.0000 O   0  0
   10.6449  -19.6125    0.0000 C   0  0
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    8.4965  -18.3855    0.0000 N   0  0
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   10.6417  -17.9542    0.0000 S   0  0
   11.3593  -18.3611    0.0000 C   0  0
   11.3620  -19.1844    0.0000 C   0  0
   12.0788  -19.5912    0.0000 C   0  0
   12.7910  -19.1731    0.0000 C   0  0
   12.7819  -18.3439    0.0000 C   0  0
   12.0645  -17.9408    0.0000 C   0  0
   13.5093  -19.5790    0.0000 N   0  0
   13.5138  -20.4051    0.0000 C   0  0
   14.2279  -20.8110    0.0000 C   0  0
   14.9411  -20.3955    0.0000 C   0  0
   14.9355  -19.5695    0.0000 C   0  0
   14.2168  -19.1591    0.0000 C   0  0
   15.6577  -20.8041    0.0000 C   0  0
   15.6622  -21.6291    0.0000 O   0  0
   16.3700  -20.3878    0.0000 N   0  0
   10.2250  -17.2375    0.0000 O   0  0
   11.0500  -17.2375    0.0000 O   0  0
   17.0844  -20.8016    0.0000 C   0  0
   17.0778  -19.1526    0.0000 C   0  0
   16.3615  -19.5671    0.0000 C   0  0
   17.7944  -19.5635    0.0000 N   0  0
   17.7914  -20.3874    0.0000 C   0  0
   18.5090  -19.1512    0.0000 C   0  0
   19.2215  -19.5668    0.0000 N   0  0
   19.9356  -19.1552    0.0000 C   0  0
   19.9363  -18.3293    0.0000 C   0  0
   19.2170  -17.9168    0.0000 C   0  0
   18.5058  -18.3307    0.0000 N   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDC00104>
5.79588001734407

><pIC50 value against TTDC00150>
8.19382002601611

$$$$

  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 TTDC00104>
10

><pIC50 value against TTDC00150>
9.22184874961636

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
   -3.1804    2.2039    0.0000 C   0  0
   -3.8966    1.7924    0.0000 C   0  0
   -3.8983    0.9710    0.0000 C   0  0
   -3.1856    0.5548    0.0000 N   0  0
   -2.4694    0.9663    0.0000 C   0  0
   -2.4660    1.7939    0.0000 C   0  0
   -2.4660    2.6165    0.0000 S   0  0
   -2.0537    3.3311    0.0000 O   0  0
   -2.8787    3.3309    0.0000 O   0  0
   -1.7514    2.2042    0.0000 C   0  0
   -1.7526    1.3768    0.0000 C   0  0
   -1.0378    0.9640    0.0000 C   0  0
   -0.3213    1.3773    0.0000 C   0  0
   -0.3242    2.2078    0.0000 C   0  0
   -1.0396    2.6170    0.0000 C   0  0
    0.3938    0.9659    0.0000 O   0  0
   -3.8949    2.6162    0.0000 C   0  0
   -3.8951    3.4412    0.0000 O   0  0
   -4.6093    2.2035    0.0000 N   0  0
   -5.3239    2.6159    0.0000 O   0  0
    1.1076    1.3796    0.0000 C   0  0
    1.8194    0.9677    0.0000 C   0  0
    2.5327    1.3807    0.0000 C   0  0
    2.5319    2.2066    0.0000 C   0  0
    1.8117    2.6178    0.0000 C   0  0
    1.1013    2.2025    0.0000 C   0  0
   -3.1885   -0.2702    0.0000 C   0  0
    3.2451    2.6211    0.0000 O   0  0
    3.9608    2.2107    0.0000 C   0  0
    3.9632    1.3857    0.0000 C   0  0
    4.6741    2.6253    0.0000 C   0  0
   -3.6008   -0.9861    0.0000 C   0  0
   -2.7758   -0.9890    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 24 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 32 27  1  0
 33 32  1  0
 27 33  1  0
 13 16  1  0
 10  7  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDC00150>
10

$$$$

  SciTegic06011109532D

 39 41  0  0  0  0            999 V2000
   12.0347  -12.9918    0.0000 C   0  0
   12.4433  -13.7119    0.0000 C   0  0
   13.2647  -13.7154    0.0000 C   0  0
   13.6823  -13.0034    0.0000 N   0  0
   13.2722  -12.2864    0.0000 C   0  0
   12.4446  -12.2814    0.0000 C   0  0
   14.5073  -13.0080    0.0000 S   0  0
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   14.2894  -12.2074    0.0000 O   0  0
   15.2156  -12.5889    0.0000 O   0  0
   15.7407  -13.7293    0.0000 C   0  0  1  0  0  0
   15.3291  -14.4485    0.0000 N   0  0
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   16.9821  -13.0216    0.0000 C   0  0  1  0  0  0
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   18.6470  -10.1750    0.0000 F   0  0
   16.4491  -14.1415    0.0000 C   0  0
   15.7443  -15.1614    0.0000 C   0  0
   14.5041  -14.4516    0.0000 O   0  0
   16.5692  -15.1583    0.0000 O   0  0
   11.2098  -12.9889    0.0000 C   0  0
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    7.5029  -12.2595    0.0000 C   0  0
    7.0920  -11.5441    0.0000 F   0  0
    7.0887  -12.9731    0.0000 F   0  0
    6.6777  -12.2541    0.0000 F   0  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
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  3  4  1  0
 19 22  1  0
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 11 23  1  0
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 12 24  1  0
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 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
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 29 30  2  0
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 14 16  1  1
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 33 34  2  0
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  1  6  1  0
 32 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.45593195564972

><pIC50 value against TTDC00150>
5.63827216398241

$$$$

          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
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    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
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 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   14.2000   -2.7917    0.0000 C   0  0
   13.4833   -3.2000    0.0000 C   0  0
   13.4787   -4.0203    0.0000 C   0  0
   14.1889   -4.4384    0.0000 O   0  0
   14.9056   -4.0301    0.0000 C   0  0
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   17.0591   -2.7880    0.0000 C   0  0
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   17.7748   -4.0337    0.0000 N   0  0
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   18.4851   -5.2709    0.0000 C   0  0
   19.2014   -4.8608    0.0000 C   0  0
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   18.4865   -3.6190    0.0000 C   0  0
   19.9111   -5.2708    0.0000 C   0  0
   19.9079   -6.0969    0.0000 C   0  0
   20.6206   -6.5109    0.0000 C   0  0
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   21.3362   -5.2707    0.0000 C   0  0
   20.6229   -4.8604    0.0000 C   0  0
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   13.4882   -1.5546    0.0000 O   0  0
   12.0594   -2.3800    0.0000 O   0  0
   14.3292   -1.7917    0.0000 O   0  0
   15.5000   -1.7917    0.0000 O   0  0
   20.6224   -4.0354    0.0000 C   0  0
   21.3367   -3.6225    0.0000 F   0  0
   19.9077   -3.6233    0.0000 F   0  0
   20.6167   -3.2083    0.0000 F   0  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
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 26 27  1  0
 26 28  2  0
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 25 30  2  0
  1  6  1  0
 25 31  2  0
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 24 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDC00150>
7.54060751224077

$$$$

          03140815512D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    5.5172   -7.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5172   -8.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2334   -8.6312    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9444   -8.2229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9444   -7.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2334   -6.9763    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5124   -6.5628    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5088   -5.7398    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7951   -6.9793    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0794   -6.5689    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2334   -9.4588    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5193   -9.8728    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9473   -9.8728    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9422  -10.6965    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6553  -11.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3749  -10.6964    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3718   -9.8688    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6581   -9.4594    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6545   -8.6318    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9471   -6.5588    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6668   -6.9660    0.0000 S   0  0  3  0  0  0           0  0  0
    8.3813   -7.3810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0818   -6.2482    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2622   -7.6869    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3763   -8.2046    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0855   -8.6150    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7983   -8.2076    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7973   -7.3807    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0876   -6.9697    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5142   -8.6176    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5136   -9.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -9.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9302  -10.2585    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6382  -10.6651    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  1  2  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 18 19  1  0     0  0
  6 20  1  0     0  0
  1  6  1  0     0  0
 20 21  1  0     0  0
  7  8  2  0     0  0
 21 22  1  0     0  0
  2  3  1  0     0  0
 21 23  2  0     0  0
  7  9  1  0     0  0
 21 24  2  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
  9 10  1  0     0  0
 25 26  1  0     0  0
  4  5  1  0     0  0
 26 27  2  0     0  0
  3 11  1  0     0  0
 27 28  1  0     0  0
  5  6  1  0     0  0
 28 29  2  0     0  0
 29 22  1  0     0  0
 11 12  2  0     0  0
 27 30  1  0     0  0
 11 13  1  0     0  0
 30 31  1  0     0  0
 13 14  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  3  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDC00150>
6.2335871528876

$$$$

  SciTegic02131210002D

 28 29  0  0  0  0            999 V2000
   -1.4293  -17.1304    0.0000 O   0  0
   -1.8376  -16.4178    0.0000 S   0  0
   -2.2506  -17.1277    0.0000 O   0  0
   -3.2627  -16.4219    0.0000 C   0  0  1  0  0  0
   -2.5482  -16.0094    0.0000 N   0  0
   -2.5491  -15.1844    0.0000 C   0  0
   -3.9773  -16.0094    0.0000 C   0  0
   -3.2627  -17.2470    0.0000 C   0  0
   -3.9773  -15.1844    0.0000 O   0  0
   -4.6917  -16.4219    0.0000 N   0  0
   -5.4063  -16.0094    0.0000 O   0  0
   -1.1192  -16.0087    0.0000 C   0  0
   -0.4087  -16.4236    0.0000 C   0  0
   -0.4146  -14.7735    0.0000 C   0  0
   -1.1255  -15.1881    0.0000 C   0  0
    0.3051  -15.1855    0.0000 C   0  0
    0.3016  -16.0076    0.0000 C   0  0
    1.0108  -16.4198    0.0000 C   0  0
    1.7238  -16.0112    0.0000 C   0  0
    1.7233  -15.1859    0.0000 C   0  0
    1.0136  -14.7773    0.0000 C   0  0
   -1.8349  -14.7711    0.0000 C   0  0
   -1.8357  -13.9461    0.0000 C   0  0
   -1.1217  -13.5328    0.0000 C   0  0
   -2.5507  -13.5342    0.0000 C   0  0
   -3.9773  -17.6595    0.0000 C   0  0
   -2.5482  -17.6595    0.0000 C   0  0
    2.4379  -16.4246    0.0000 O   0  0
 16 14  1  0
  4  8  1  6
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 19 28  1  0
M  END

><pIC50 value against TTDC00104>
5.48333244090096

><pIC50 value against TTDC00150>
6.61618463401957

$$$$

          11280715012D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.0500   -0.8250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -0.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9000   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -1.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1917    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -3.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  6     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  4  2  0     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23 12  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 18  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 15  9  1  0     0  0
 28 22  1  0     0  0
 24 25  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDC00150>
7.67778070526608

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   15.3597   -8.4925    0.0000 C   0  0
   14.6430   -8.9008    0.0000 C   0  0
   14.6383   -9.7212    0.0000 C   0  0
   15.3487  -10.1393    0.0000 O   0  0
   16.0654   -9.7310    0.0000 C   0  0
   16.0718   -8.9044    0.0000 C   0  0
   16.7917   -8.4924    0.0000 C   0  0
   16.7906   -9.3198    0.0000 C   0  0
   17.5055   -9.7328    0.0000 C   0  0
   18.2220   -9.3193    0.0000 C   0  0
   18.2192   -8.4888    0.0000 C   0  0
   17.5037   -8.0796    0.0000 C   0  0
   18.9348   -9.7346    0.0000 N   0  0
   18.9341  -10.5606    0.0000 C   0  0
   19.6453  -10.9719    0.0000 C   0  0
   20.3615  -10.5618    0.0000 C   0  0
   20.3622   -9.7357    0.0000 C   0  0
   19.6466   -9.3198    0.0000 C   0  0
   21.0713  -10.9718    0.0000 C   0  0
   21.0681  -11.7980    0.0000 C   0  0
   21.7810  -12.2120    0.0000 C   0  0
   22.4973  -11.8010    0.0000 C   0  0
   22.4965  -10.9717    0.0000 C   0  0
   21.7832  -10.5614    0.0000 C   0  0
   16.0772   -8.0800    0.0000 S   0  0
   14.6480   -8.0803    0.0000 C   0  0
   13.9337   -8.4931    0.0000 N   0  0
   14.6478   -7.2553    0.0000 O   0  0
   13.2190   -8.0807    0.0000 O   0  0
   15.4889   -7.4924    0.0000 O   0  0
   16.6598   -7.4924    0.0000 O   0  0
   21.7825   -9.7400    0.0000 C   0  0
   22.4984   -9.3276    0.0000 C   0  0
   22.4983   -8.5034    0.0000 C   0  0
   21.7830   -8.0903    0.0000 C   0  0
   21.0663   -8.5077    0.0000 C   0  0
   21.0699   -9.3306    0.0000 C   0  0
   21.7815   -7.2653    0.0000 F   0  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
 13 18  1  0
 32 33  2  0
 14 15  1  0
 33 34  1  0
 15 16  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 17 18  1  0
 36 37  2  0
 37 32  1  0
 24 32  1  0
 10 13  1  0
 35 38  1  0
M  END

><pIC50 value against TTDC00104>
5.26760624017703

><pIC50 value against TTDC00150>
7.47237009912866

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  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
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   -3.1116   -0.0367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 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 TTDC00104>
8.30102999566398

><pIC50 value against TTDC00150>
8.88605664769316

$$$$

          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 TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.52287874528034

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.6250   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -6.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.9042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.9250    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0500   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25  7  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 10 16  1  0     0  0
 23 21  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDC00150>
6.6

$$$$

  CDK    5/12/10,14:52

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

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDC00150>
7.13076828026902

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDC00150>
8.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 25  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 17 19  2  0     0  0
 26 18  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   -0.9317  -19.1287    0.0000 C   0  0
   -1.7590  -19.1256    0.0000 C   0  0
   -2.1735  -19.8395    0.0000 C   0  0
   -1.7618  -20.5569    0.0000 C   0  0
   -0.9313  -20.5559    0.0000 C   0  0
   -0.5205  -19.8415    0.0000 C   0  0
    0.3045  -19.8409    0.0000 C   0  0
    0.7137  -20.5546    0.0000 C   0  0
    1.5379  -20.5544    0.0000 C   0  0
    1.9507  -19.8390    0.0000 C   0  0
    1.5333  -19.1225    0.0000 C   0  0
    0.7104  -19.1263    0.0000 N   0  0
    2.7757  -19.8374    0.0000 N   0  0
    3.1913  -20.5500    0.0000 C   0  0
    4.0163  -20.5465    0.0000 C   0  0
    2.7819  -21.2663    0.0000 O   0  0
    4.5048  -21.2077    0.0000 O   0  0
    4.4991  -19.8728    0.0000 C   0  0
    5.2848  -20.1244    0.0000 C   0  0
    5.2849  -20.9482    0.0000 C   0  0
    5.9973  -21.3581    0.0000 C   0  0
    6.7099  -20.9454    0.0000 C   0  0
    6.7058  -20.1185    0.0000 C   0  0
    5.9929  -19.7123    0.0000 C   0  0
   -2.9985  -19.8375    0.0000 S   0  0
   -3.0042  -19.0083    0.0000 O   0  0
   -2.9865  -20.6621    0.0000 N   0  0
   -3.6542  -21.1467    0.0000 C   0  0  2  0  0  0
   -3.6549  -21.9717    0.0000 C   0  0
   -4.3697  -22.3836    0.0000 C   0  0
   -2.9408  -22.3848    0.0000 C   0  0
   -4.3683  -20.7336    0.0000 C   0  0
   -4.3677  -19.9086    0.0000 O   0  0
   -5.0832  -21.1455    0.0000 O   0  0
   -3.8250  -19.8333    0.0000 O   0  0
    5.9847  -18.8891    0.0000 C   0  0
    5.9809  -18.0641    0.0000 N   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  2  0
  3 25  1  0
 12  7  1  0
 25 26  2  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  1
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  2  0
 14 16  2  0
 32 34  1  0
 19 18  1  0
 25 35  2  0
  7  8  2  0
 17 20  1  0
 36 37  3  0
 24 36  1  0
M  END

><pIC50 value against TTDC00104>
5.54668165995296

><pIC50 value against TTDC00150>
7.85387196432176

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDC00150>
6.22184874961636

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
   -1.2333   -0.2375    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0958   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9000    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.3208    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6750    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    2.5000    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.1208    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -1.2625    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2000   -0.4125    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6875    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9000   -2.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0750   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 22  1  0     0  0
 28 13  2  0     0  0
 29 14  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
  8  6  1  0     0  0
 29 31  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.16749108729376

><pIC50 value against TTDC00150>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDC00150>
7.07572071393812

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
8.30102999566398

$$$$

  SciTegic04021211102D

 39 43  0  0  0  0            999 V2000
    9.3000  -27.0192    0.0000 O   0  0
    8.8877  -26.3024    0.0000 S   0  0
    8.4731  -27.0179    0.0000 O   0  0
   20.3027  -21.3882    0.0000 N   0  0
   19.5982  -21.8040    0.0000 C   0  0
   19.6114  -22.6221    0.0000 C   0  0  2  0  0  0
   20.3189  -23.0173    0.0000 C   0  0
   21.4571  -22.7801    0.0000 C   0  0
   21.4383  -21.6148    0.0000 C   0  0
   21.0108  -22.6013    0.0000 C   0  0
   21.0019  -21.7955    0.0000 C   0  0
   18.9090  -23.0420    0.0000 C   0  0
   18.1924  -23.4492    0.0000 C   0  0
   19.6026  -23.4351    0.0000 O   0  0
   17.4756  -23.8568    0.0000 C   0  0
   16.7646  -23.4368    0.0000 C   0  0
   16.0483  -23.8437    0.0000 C   0  0
   16.0424  -24.6692    0.0000 C   0  0
   16.7589  -25.0860    0.0000 C   0  0
   17.4722  -24.6767    0.0000 C   0  0
   15.3254  -25.0782    0.0000 O   0  0
   14.6127  -24.6618    0.0000 C   0  0
   14.6195  -23.8386    0.0000 C   0  0
   13.9076  -23.4222    0.0000 C   0  0
   13.1896  -23.8312    0.0000 C   0  0
   13.1879  -24.6610    0.0000 C   0  0
   13.9004  -25.0736    0.0000 C   0  0
   12.4755  -23.4152    0.0000 C   0  0
   12.4787  -22.5889    0.0000 O   0  0
   11.7582  -23.8256    0.0000 N   0  0
   11.0442  -23.4096    0.0000 C   0  0
   10.3269  -23.8200    0.0000 C   0  0
    9.6122  -23.4043    0.0000 C   0  0
    8.8955  -23.8140    0.0000 C   0  0
    8.8918  -24.6413    0.0000 C   0  0
    9.6109  -25.0571    0.0000 C   0  0
   10.3247  -24.6450    0.0000 C   0  0
    9.6105  -25.8878    0.0000 O   0  0
    8.1718  -25.8873    0.0000 C   0  0
  4  9  1  0
 19 20  2  0
 20 15  1  0
  7 10  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  3  2  2  0
 23 24  1  0
  6 12  1  0
 24 25  2  0
 25 26  1  0
 12 13  3  0
 26 27  2  0
 27 22  1  0
  2  1  2  0
 25 28  1  0
  6 14  1  1
 28 29  2  0
  4  5  1  0
 28 30  1  0
 13 15  1  0
 30 31  1  0
  5  6  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
  6  7  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
  7  8  1  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
  8  9  1  0
 36 38  1  0
 38  2  1  0
 18 19  1  0
  2 39  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.2

$$$$

  CDK    9/16/09,10:9

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.1422   -8.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -8.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -9.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -9.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -9.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -8.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -8.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -8.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -6.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451  -10.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705  -11.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597  -11.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -7.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -6.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -6.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -6.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -7.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -7.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -8.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -7.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -8.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -7.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -7.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -8.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
  3  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  1  3  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 30  1  0  0  0  0 
 29 25  1  0  0  0  0 
  6 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 29  2  0  0  0  0 
  2 17  1  0  0  0  0 
 27 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.15751557558843

><pIC50 value against TTDC00150>
5.87419354186047

$$$$

          11280715162D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDC00150>
6.99567862621736

$$$$

  SciTegic01161211243D

 31 32  0  0  0  0            999 V2000
   11.8689  -12.7092    0.0000 C   0  0
   11.8677  -13.5368    0.0000 C   0  0
   12.5806  -13.9497    0.0000 C   0  0
   13.3000  -13.5363    0.0000 C   0  0
   13.2968  -12.7052    0.0000 C   0  0
   12.5786  -12.2965    0.0000 C   0  0
   12.5748  -11.4715    0.0000 S   0  0
   12.5672  -10.6422    0.0000 N   0  0
   13.3998  -11.4658    0.0000 O   0  0
   11.7499  -11.4815    0.0000 O   0  0
   13.2779  -10.2233    0.0000 C   0  0
   13.2703   -9.3983    0.0000 C   0  0
   13.9960  -10.6291    0.0000 C   0  0
   13.9809   -8.9792    0.0000 C   0  0
   12.5520   -8.9924    0.0000 C   0  0
   14.7066  -10.2101    0.0000 N   0  0
   14.0036  -11.4541    0.0000 O   0  0
   15.4249  -10.6161    0.0000 O   0  0
   11.8490  -10.2363    0.0000 O   0  0
   11.1383  -10.6553    0.0000 C   0  0
   10.4201  -10.2494    0.0000 C   0  0
   11.1459  -11.4803    0.0000 C   0  0
   12.5796  -14.7698    0.0000 C   0  0
   11.8629  -15.1805    0.0000 C   0  0
   11.8611  -16.0047    0.0000 C   0  0
   12.5754  -16.4192    0.0000 C   0  0
   13.2929  -16.0035    0.0000 C   0  0
   13.2911  -15.1806    0.0000 C   0  0
   12.5752  -17.2442    0.0000 C   0  0
   11.8606  -17.6564    0.0000 C   0  0
   13.2894  -17.6569    0.0000 C   0  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 13 17  2  0
 16 18  1  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
  8 11  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
 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
 29 31  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.82390874094432

$$$$

          11280715012D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    3.1500   -4.1292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4292   -3.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4333   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -6.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -5.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -6.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  9  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
 14 20  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28  7  1  0     0  0
 29 32  1  0     0  0
 30 25  1  0     0  0
 31  5  1  0     0  0
 32 28  1  0     0  0
 33 35  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 30  1  0     0  0
 37 33  1  0     0  0
 19 14  1  0     0  0
  9 29  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

          11280715332D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDC00150>
8.72124639904717

$$$$

          11280715292D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
8.03621217265444

$$$$

          11280714452D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.3792   -0.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -5.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2250   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0917    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2417   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6625    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8250   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3750    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3500   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4750   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0917    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 25  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  5  3  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 21  2  0     0  0
 12 17  2  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19 36  1  0     0  0
 20  8  1  0     0  0
 21 29  1  0     0  0
 22 28  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27 30  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 24  2  0     0  0
 31 23  1  0     0  0
 32  6  1  0     0  0
 33  6  1  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 18 12  1  0     0  0
 31 27  2  0     0  0
 22 11  1  0     0  0
 35 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.80134291304558

><pIC50 value against TTDC00150>
6.52

$$$$

  CDK    9/16/09,10:9

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.5910   -7.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -7.4828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -9.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -9.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -9.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -6.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -7.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -7.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -8.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -6.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940  -10.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865  -11.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679  -11.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973  -11.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7686  -10.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -7.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -7.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -5.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -6.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -5.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -6.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -8.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -8.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -7.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -8.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -7.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -8.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 19  2  0  0  0  0 
  1  3  1  0  0  0  0 
  2 20  1  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 33  1  0  0  0  0 
 32 28  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  2  0  0  0  0 
 15 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 14 18  2  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  2  0  0  0  0 
  3  9  2  0  0  0  0 
 30 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.66958622665081

><pIC50 value against TTDC00150>
6.03338901331807

$$$$

          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
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   -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
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 22 18  2  0     0  0
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 25 29  1  0     0  0
 26 31  1  0     0  0
 27 10  1  0     0  0
 28  5  1  0     0  0
 29 21  2  0     0  0
 30 21  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 11  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
 11  4  1  0     0  0
  7 16  1  0     0  0
 35 33  2  0     0  0
 25 19  2  0     0  0
 32 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.95860731484177

$$$$

  SciTegic02131210002D

 29 31  0  0  0  0            999 V2000
   -0.7265   -1.1775    0.0000 O   0  0
   -1.1357   -0.4635    0.0000 S   0  0
   -1.5495   -1.1749    0.0000 O   0  0
   -2.5638   -0.4677    0.0000 C   0  0  1  0  0  0
   -1.8478   -0.0543    0.0000 N   0  0
   -1.8486    0.7724    0.0000 C   0  0
   -3.2798   -0.0543    0.0000 C   0  0
   -2.5638   -1.2945    0.0000 C   0  0
   -3.2798    0.7724    0.0000 O   0  0
   -3.9958   -0.4677    0.0000 N   0  0
   -4.7118   -0.0543    0.0000 O   0  0
   -3.2798   -1.7078    0.0000 C   0  0
   -1.8478   -1.7078    0.0000 C   0  0
   -0.4158   -0.0536    0.0000 C   0  0
    0.2960   -0.4693    0.0000 C   0  0
    0.2902    1.1842    0.0000 C   0  0
   -0.4222    0.7688    0.0000 C   0  0
    1.0115    0.7713    0.0000 C   0  0
    1.0080   -0.0524    0.0000 C   0  0
    1.7186   -0.4656    0.0000 C   0  0
    2.4331   -0.0560    0.0000 C   0  0
    2.4326    0.7709    0.0000 C   0  0
    1.7214    1.1803    0.0000 C   0  0
   -1.4406    1.4907    0.0000 C   0  0
   -0.6135    1.4936    0.0000 C   0  0
   -0.2054    2.2110    0.0000 C   0  0
   -0.6235    2.9244    0.0000 N   0  0
   -1.4538    2.9160    0.0000 C   0  0
   -1.8580    2.1981    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  2  0
  8 13  1  0
 25 26  1  0
  2  1  2  0
 26 27  2  0
  2 14  1  0
 27 28  1  0
  4  8  1  6
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00150>
8.15490195998574

$$$$

          11280714592D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDC00150>
8.22184874961636

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -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  3  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8 15  1  0     0  0
  9  8  2  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 21  1  0     0  0
 16  3  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  4  1  0     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 23  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 15 20  2  0     0  0
 30 29  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06048074738138

><pIC50 value against TTDC00150>
6.31

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.2083   -8.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4208   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -9.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1958  -10.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -10.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792  -10.0625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0417  -10.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2542  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542  -10.3250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.5458   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -8.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4958   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -9.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -8.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -11.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792  -11.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -8.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.4917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8  9  1  6     0  0
  9  3  1  0     0  0
  6 10  1  1     0  0
  7 11  1  6     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 24  1  0     0  0
 18 17  1  0     0  0
 19 10  2  0     0  0
 20 12  2  0     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 30  2  0     0  0
 25 29  1  0     0  0
 26 18  2  0     0  0
 27 10  1  0     0  0
 28 32  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 23  2  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
  4  3  1  0     0  0
 21 14  2  0     0  0
  7 15  1  0     0  0
 25 17  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDC00150>
7.49485002168009

$$$$

          03140815512D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDC00150>
7.22914798835786

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -5.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0167   -5.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 29 28  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDC00150>
7.39794000867204

$$$$

  CDK    9/16/09,10:9

 40 44  0  0  0  0  0  0  0  0999 V2000
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    1.3932  -10.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991  -11.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991  -11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143  -12.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340  -11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340  -11.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -9.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832  -10.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369  -10.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393  -10.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -9.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3975  -13.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0 
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 10 11  1  0  0  0  0 
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 27 22  1  0  0  0  0 
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 25 28  1  0  0  0  0 
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 28 29  1  0  0  0  0 
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 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
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 31 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
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 33 35  1  0  0  0  0 
 34 30  1  0  0  0  0 
  8  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 17 18  1  0  0  0  0 
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  3  9  2  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 34  2  0  0  0  0 
  1  3  1  0  0  0  0 
 32 40  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.9613798380503

><pIC50 value against TTDC00150>
6.45717457304082

$$$$

          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
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 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
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 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
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 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
  7 13  2  0     0  0
 26 27  1  0     0  0
 26 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 10 16  2  0     0  0
 32 33  2  0     0  0
 33 27  1  0     0  0
  6  8  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95467702121334

><pIC50 value against TTDC00150>
7.10237290870956

$$$$

  Mrv0541 04051115152D          

 35 37  0  0  0  0            999 V2000
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  6  9  1  0  0  0  0
 10  6  1  0  0  0  0
  7  9  1  0  0  0  0
 16 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 35  1  0  0  0  0
 23 21  2  0  0  0  0
 22 21  2  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.17783192063198

><pIC50 value against TTDC00150>
5.64263696938486

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.4292   -3.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6417   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0542   -4.4375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3917   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  3  7  1  6     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 19  1  0     0  0
 18 17  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 19 21  1  0     0  0
  6  7  1  0     0  0
 14 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   -3.1345  -13.0045    0.0000 C   0  0
   -3.8507  -13.4159    0.0000 C   0  0
   -3.8525  -14.2373    0.0000 C   0  0
   -3.1398  -14.6535    0.0000 N   0  0
   -2.4236  -14.2421    0.0000 C   0  0
   -2.4201  -13.4144    0.0000 C   0  0
   -2.4202  -12.5918    0.0000 S   0  0
   -2.0078  -11.8772    0.0000 O   0  0
   -2.8328  -11.8774    0.0000 O   0  0
   -1.7056  -13.0041    0.0000 C   0  0
   -1.7068  -13.8315    0.0000 C   0  0
   -0.9919  -14.2444    0.0000 C   0  0
   -0.2755  -13.8310    0.0000 C   0  0
   -0.2784  -13.0005    0.0000 C   0  0
   -0.9937  -12.5914    0.0000 C   0  0
    0.4396  -14.2424    0.0000 O   0  0
   -3.8491  -12.5921    0.0000 C   0  0
   -3.8493  -11.7671    0.0000 O   0  0
   -4.5635  -13.0048    0.0000 N   0  0
   -5.2781  -12.5925    0.0000 O   0  0
    1.1534  -13.8288    0.0000 C   0  0
    1.8652  -14.2406    0.0000 C   0  0
    1.8575  -12.5906    0.0000 C   0  0
    1.1472  -13.0059    0.0000 C   0  0
    2.5747  -12.9999    0.0000 C   0  0
    2.5814  -13.8237    0.0000 C   0  0
    3.2865  -12.5827    0.0000 C   0  0
    4.0036  -12.9905    0.0000 F   0  0
    3.2811  -11.7577    0.0000 F   0  0
    3.9958  -12.1625    0.0000 F   0  0
   -3.1427  -15.4785    0.0000 C   0  0
   -2.4297  -15.8935    0.0000 C   0  0
   -2.4326  -16.7185    0.0000 N   0  0
   -3.1490  -17.1255    0.0000 C   0  0
   -3.1539  -17.9469    0.0000 C   0  0
   -2.4427  -18.3658    0.0000 O   0  0
   -1.7250  -17.9571    0.0000 C   0  0
   -1.7184  -17.1295    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  1  0
 33 34  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDC00150>
9.45593195564972

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    5.0750   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6167   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9750   -4.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -7.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8292   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  6     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
  5 15  1  1     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 25  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 20  2  0     0  0
 30 19  2  0     0  0
  8  9  2  0     0  0
 29 30  1  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDC00150>
7

$$$$

          11280715092D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    4.6000   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 21  1  0     0  0
 12 20  1  0     0  0
 13  5  2  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 36  1  0     0  0
 34 17  1  0     0  0
 35 26  1  0     0  0
 36 35  1  0     0  0
 37 31  1  0     0  0
 38 33  1  0     0  0
 39 32  1  0     0  0
 23 14  2  0     0  0
 12  4  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDC00150>
9

$$$$

          11280715132D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.6375    0.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2125   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 16  2  0     0  0
 15  2  1  0     0  0
 16 12  1  0     0  0
 17 11  2  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20  9  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
 17 14  1  0     0  0
 24 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00150>
8.79588001734407

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDC00150>
8.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 I   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDC00150>
7.49485002168009

$$$$

  SciTegic02131210002D

 30 32  0  0  0  0            999 V2000
   -0.7308  -28.4637    0.0000 O   0  0
   -1.1401  -27.7496    0.0000 S   0  0
   -1.5539  -28.4611    0.0000 O   0  0
   -2.5682  -27.7538    0.0000 C   0  0  1  0  0  0
   -1.8521  -27.3404    0.0000 N   0  0
   -1.8530  -26.5135    0.0000 C   0  0
   -3.2843  -27.3404    0.0000 C   0  0
   -2.5682  -28.5807    0.0000 C   0  0
   -3.2843  -26.5135    0.0000 O   0  0
   -4.0004  -27.7538    0.0000 N   0  0
   -4.7165  -27.3404    0.0000 O   0  0
   -3.2843  -28.9941    0.0000 C   0  0
   -1.8521  -28.9941    0.0000 C   0  0
   -0.4200  -27.3397    0.0000 C   0  0
    0.2920  -27.7554    0.0000 C   0  0
    0.2860  -26.1017    0.0000 C   0  0
   -0.4264  -26.5171    0.0000 C   0  0
    1.0074  -26.5146    0.0000 C   0  0
    1.0038  -27.3385    0.0000 C   0  0
    1.7145  -27.7517    0.0000 C   0  0
    2.4291  -27.3421    0.0000 C   0  0
    2.4286  -26.5150    0.0000 C   0  0
    1.7173  -26.1056    0.0000 C   0  0
   -1.1373  -26.0994    0.0000 C   0  0
   -1.1381  -25.2726    0.0000 C   0  0
   -0.4222  -24.8636    0.0000 C   0  0
   -0.4227  -24.0375    0.0000 C   0  0
   -1.1398  -23.6240    0.0000 C   0  0
   -1.8578  -24.0426    0.0000 C   0  0
   -1.8537  -24.8673    0.0000 C   0  0
 15 19  1  0
  4  5  1  0
 18 16  1  0
  7  9  2  0
 16 17  2  0
 17 14  1  0
  3  2  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  2  0
  8 12  1  0
 22 23  1  0
 23 18  2  0
  5  2  1  0
  6 24  1  0
  4  7  1  0
 24 25  1  0
  8 13  1  0
 25 26  2  0
  2  1  2  0
 26 27  1  0
  2 14  1  0
 27 28  2  0
  4  8  1  6
 28 29  1  0
 14 15  2  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00150>
8.69897000433602

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2802   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDC00150>
7.18708664335714

$$$$

  CDK    9/16/09,10:9

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.4908   -8.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -7.8217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -7.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -8.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -9.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -9.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -9.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -8.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -7.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -8.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -7.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -8.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -7.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954  -10.7255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212  -10.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6479   -7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -7.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0644   -6.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0859   -8.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -9.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -8.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -8.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -7.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -9.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0 
  3  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  1  3  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  1  2  1  0  0  0  0 
 21 24  1  0  0  0  0 
  2 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 31  1  0  0  0  0 
 30 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 14 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
  8  1  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 17  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 30  2  0  0  0  0 
 28 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.75870261289001

><pIC50 value against TTDC00150>
6.40560744962457

$$$$

  SciTegic04021211102D

 36 41  0  0  0  0            999 V2000
    6.0655   -9.7284    0.0000 N   0  0
    5.3610  -10.1444    0.0000 C   0  0
    5.3741  -10.9627    0.0000 C   0  0  2  0  0  0
    6.0817  -11.3578    0.0000 C   0  0
    7.2202  -11.1206    0.0000 C   0  0
    7.2015   -9.9551    0.0000 C   0  0
    6.7738  -10.9418    0.0000 C   0  0
    6.7649  -10.1359    0.0000 C   0  0
    4.6717  -11.3826    0.0000 C   0  0
    3.9550  -11.7898    0.0000 C   0  0
    5.3654  -11.7757    0.0000 O   0  0
    3.2380  -12.1974    0.0000 C   0  0
    2.5269  -11.7775    0.0000 C   0  0
    1.8104  -12.1845    0.0000 C   0  0
    1.8046  -13.0101    0.0000 C   0  0
    2.5212  -13.4270    0.0000 C   0  0
    3.2346  -13.0176    0.0000 C   0  0
    1.0874  -13.4191    0.0000 O   0  0
    0.3746  -13.0026    0.0000 C   0  0
    0.3815  -12.1793    0.0000 C   0  0
   -0.3306  -11.7628    0.0000 C   0  0
   -1.0487  -12.1719    0.0000 C   0  0
   -1.0504  -13.0019    0.0000 C   0  0
   -0.3378  -13.4146    0.0000 C   0  0
   -1.7630  -11.7559    0.0000 C   0  0
   -1.7597  -10.9294    0.0000 O   0  0
   -2.4804  -12.1664    0.0000 N   0  0
   -3.1945  -11.7503    0.0000 C   0  0
   -3.1880  -10.9255    0.0000 C   0  0
   -3.8981  -10.5095    0.0000 C   0  0
   -4.6178  -10.9164    0.0000 N   0  0
   -4.6231  -11.7439    0.0000 C   0  0
   -3.9084  -12.1644    0.0000 C   0  0
   -5.3330  -10.4955    0.0000 C   0  0
   -5.7409   -9.7763    0.0000 C   0  0
   -6.1598  -10.4892    0.0000 C   0  0
 17 12  1  0
  1  8  1  0
 15 18  1  0
 18 19  1  0
  3  9  1  0
 19 20  2  0
  1  2  1  0
 20 21  1  0
  9 10  3  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  3 11  1  1
 23 24  2  0
 24 19  1  0
  3  4  1  0
 22 25  1  0
 10 12  1  0
 25 26  2  0
  4  5  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
 28 29  1  0
  5  6  1  0
 13 14  1  0
  1  6  1  0
 14 15  2  0
  4  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 35 34  1  0
 36 35  1  0
 34 36  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
5.1

><pIC50 value against TTDC00150>
7.1

$$$$

  CDK    9/16/09,9:58

 28 28  0  0  0  0  0  0  0  0999 V2000
   -6.3112  -15.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968  -15.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -14.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533  -14.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244  -15.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389  -16.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100  -15.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100  -16.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154  -17.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850  -16.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349  -16.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954  -14.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190  -15.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335  -15.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355  -13.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352  -13.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501  -12.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669  -13.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638  -13.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678  -16.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824  -16.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512  -11.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372  -11.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 18  1  0  0  0  0 
  3  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8 10  2  0  0  0  0 
  7 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  4  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24  7  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  6  0  0  0 
 11 13  1  6  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  1  0  0  0 
 22 27  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDC00150>
9.30102999566398

$$$$

  SciTegic01161211243D

 39 42  0  0  0  0            999 V2000
   12.6892   -9.3578    0.0000 C   0  0
   11.8618   -9.3548    0.0000 C   0  0
   11.4473  -10.0687    0.0000 C   0  0
   11.8590  -10.7861    0.0000 C   0  0
   12.6896  -10.7851    0.0000 C   0  0
   13.1003  -10.0706    0.0000 C   0  0
   13.9253  -10.0700    0.0000 C   0  0
   14.3345  -10.7838    0.0000 C   0  0
   15.1587  -10.7835    0.0000 C   0  0
   15.5716  -10.0682    0.0000 C   0  0
   15.1541   -9.3517    0.0000 C   0  0
   14.3312   -9.3554    0.0000 C   0  0
   16.3966  -10.0665    0.0000 N   0  0
   16.8121  -10.7792    0.0000 C   0  0
   17.6371  -10.7757    0.0000 C   0  0
   16.4027  -11.4954    0.0000 O   0  0
   18.1256  -11.4369    0.0000 O   0  0
   18.1199  -10.1020    0.0000 C   0  0
   17.8607   -9.3187    0.0000 C   0  0
   18.9056  -10.3536    0.0000 C   0  0
   18.9058  -11.1773    0.0000 C   0  0
   19.6181  -11.5873    0.0000 C   0  0
   20.3308  -11.1746    0.0000 C   0  0
   20.3266  -10.3477    0.0000 C   0  0
   19.6137   -9.9415    0.0000 C   0  0
   19.6099   -9.1165    0.0000 N   0  0
   10.6223  -10.0666    0.0000 S   0  0
   10.6167   -9.2375    0.0000 O   0  0
   10.6343  -10.8913    0.0000 N   0  0
    9.9666  -11.3759    0.0000 C   0  0  2  0  0  0
    9.9659  -12.2009    0.0000 C   0  0
    9.2511  -12.6128    0.0000 C   0  0
   10.6800  -12.6140    0.0000 C   0  0
    9.2525  -10.9628    0.0000 C   0  0
    9.2532  -10.1378    0.0000 O   0  0
    8.5377  -11.3747    0.0000 O   0  0
   20.3225   -8.7007    0.0000 C   0  0
   18.8935   -8.7073    0.0000 C   0  0
    9.7958  -10.0625    0.0000 O   0  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
 25 26  1  0
  6  1  1  0
  3 27  1  0
 10 13  1  0
 27 28  2  0
  1  2  2  0
 27 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  1
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 14 16  2  0
 30 34  1  0
 20 18  1  0
 34 35  2  0
  7  8  2  0
 34 36  1  0
 17 21  1  0
 26 37  1  0
 26 38  1  0
 15 17  1  0
 27 39  2  0
M  END

><pIC50 value against TTDC00104>
5.29157909986529

><pIC50 value against TTDC00150>
8.18708664335714

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDC00150>
7.09691001300806

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.0167   -4.5000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 25  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8 12  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 16  1  0     0  0
 12 11  1  0     0  0
 13 22  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 24  1  0     0  0
 17 14  1  0     0  0
 18  4  2  0     0  0
 19 11  2  0     0  0
 20  6  2  0     0  0
 21  6  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25  3  1  0     0  0
 26  7  1  0     0  0
 27  4  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 23 16  2  0     0  0
  8 13  1  0     0  0
 15 17  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDC00150>
6.98296666070122

$$$$

          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
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    1.0292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -4.1917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2583   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  2  0     0  0
 13  6  2  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  7  2  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 18  2  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 16  2  0     0  0
 30 16  1  0     0  0
 31 15  2  0     0  0
 32 15  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 30  2  0     0  0
 37 31  1  0     0  0
 38 32  2  0     0  0
 39 29  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 44 36  1  0     0  0
 20 22  1  0     0  0
 44 39  2  0     0  0
 42 37  2  0     0  0
 43 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDC00150>
8.34678748622466

$$$$

          11280715172D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00150>
7.65169513695184

$$$$

          02060813472D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.0922   -6.6598    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0922   -7.4893    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8067   -7.9018    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5258   -7.4893    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5258   -6.6598    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8067   -6.2427    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0876   -5.8301    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3743   -6.2446    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0853   -5.0051    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6587   -5.8341    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5130   -5.8255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2316   -6.2311    0.0000 S   0  0  3  0  0  0           0  0  0
    7.9386   -6.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6415   -5.5150    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8284   -6.9509    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.6401   -7.8701    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3498   -7.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3491   -6.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6424   -6.2348    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0639   -7.8763    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7788   -7.4645    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4929   -7.8776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2012   -8.2868    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9116   -8.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8055   -8.7268    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6305   -8.7312    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9805   -8.7272    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8044   -9.5519    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1404  -10.0385    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3943  -10.8235    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2194  -10.8247    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4753  -10.0404    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDC00150>
6.93181413825384

$$$$

  SciTegic01161211233D

 37 40  0  0  0  0            999 V2000
    0.6502  -19.8298    0.0000 N   0  0
    1.4754  -19.8298    0.0000 S   0  0
    2.3006  -19.8298    0.0000 C   0  0
    1.4754  -19.0046    0.0000 O   0  0
    1.4754  -20.6550    0.0000 O   0  0
    2.7113  -20.5467    0.0000 C   0  0
    3.5357  -20.5470    0.0000 C   0  0
    3.9491  -19.8319    0.0000 C   0  0
    3.5321  -19.1149    0.0000 C   0  0
    2.7091  -19.1181    0.0000 C   0  0
    4.7743  -19.8308    0.0000 O   0  0
    5.1859  -19.1156    0.0000 C   0  0
    6.0111  -19.1145    0.0000 C   0  0
    6.8349  -19.1129    0.0000 C   0  0
    7.6601  -19.1113    0.0000 C   0  0
    1.4743  -18.3982    0.0000 O   0  0
    0.2360  -17.6839    0.0000 O   0  0
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   -0.5859  -19.1190    0.0000 C   0  0
   -0.9964  -19.8341    0.0000 C   0  0
   -0.5162  -20.5006    0.0000 C   0  0
   -1.0043  -21.1660    0.0000 N   0  0
   -1.7836  -20.9051    0.0000 C   0  0
   -1.7822  -20.0822    0.0000 C   0  0
   -2.4931  -19.6713    0.0000 C   0  0
   -3.2058  -20.0822    0.0000 C   0  0
   -3.2033  -20.9083    0.0000 C   0  0
   -2.4918  -21.3154    0.0000 C   0  0
   -3.9142  -19.6705    0.0000 O   0  0
   -3.9118  -18.8453    0.0000 C   0  0
   -4.6253  -18.4307    0.0000 C   0  0
   -4.6236  -17.6057    0.0000 C   0  0
   -5.3363  -17.1911    0.0000 C   0  0
   -6.0582  -17.6017    0.0000 C   0  0
   -6.0585  -18.4312    0.0000 C   0  0
   -5.3396  -18.8420    0.0000 C   0  0
  2  5  2  0
 18 19  1  0
  9 10  2  0
 18 20  1  0
 10  3  1  0
 20 21  1  0
 21 25  1  0
  2  3  1  0
 23 22  1  0
 22 21  2  0
  8 11  1  0
 23 24  1  0
  3  6  2  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
 13 14  3  0
 28 29  2  0
 29 24  1  0
  2  4  2  0
 27 30  1  0
 14 15  1  0
 30 31  1  0
  1 18  1  0
 31 32  1  0
  7  8  2  0
 32 33  2  0
 19 16  2  0
 33 34  1  0
 34 35  2  0
 19 17  1  0
 35 36  1  0
  8  9  1  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDC00104>
5.48545224733971

><pIC50 value against TTDC00150>
5.35261702988538

$$$$

  SciTegic08041117222D

 33 35  0  0  0  0            999 V2000
   24.2875  -24.5292    0.0000 S   0  0
   24.6944  -23.8115    0.0000 O   0  0
   23.8694  -23.8179    0.0000 O   0  0
   23.5787  -24.9458    0.0000 C   0  0
   22.8667  -25.3625    0.0000 C   0  0
   22.8667  -26.1875    0.0000 C   0  0
   23.5787  -26.5958    0.0000 O   0  0
   24.2907  -26.1875    0.0000 C   0  0
   24.2907  -25.3625    0.0000 C   0  0
   22.8583  -24.5333    0.0000 C   0  0
   25.0052  -24.9361    0.0000 C   0  0
   25.0078  -25.7594    0.0000 C   0  0
   25.7247  -26.1662    0.0000 C   0  0
   26.4369  -25.7481    0.0000 C   0  0
   26.4277  -24.9189    0.0000 C   0  0
   25.7103  -24.5158    0.0000 C   0  0
   22.8554  -23.7083    0.0000 O   0  0
   22.1453  -24.9484    0.0000 N   0  0
   21.4294  -24.5384    0.0000 O   0  0
   27.1551  -26.1540    0.0000 O   0  0
   27.8658  -25.7350    0.0000 C   0  0
   28.5840  -26.1410    0.0000 C   0  0
   29.2946  -25.7219    0.0000 C   0  0
   30.0129  -26.1279    0.0000 C   0  0
   30.7235  -25.7088    0.0000 O   0  0
   31.4417  -26.1148    0.0000 C   0  0
   31.4464  -26.9386    0.0000 C   0  0
   32.1638  -27.3444    0.0000 C   0  0
   32.8755  -26.9253    0.0000 C   0  0
   32.8652  -26.0961    0.0000 C   0  0
   32.1473  -25.6940    0.0000 C   0  0
   33.5942  -27.3303    0.0000 O   0  0
   33.6029  -28.1553    0.0000 C   0  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
 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
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDC00150>
9.04575749056067

$$$$

  SciTegic01161211252D

 39 43  0  0  0  0            999 V2000
   -4.7333  -24.5667    0.0000 C   0  0
   -4.7333  -25.3917    0.0000 C   0  0
   -4.0213  -25.8000    0.0000 O   0  0
   -3.3093  -25.3917    0.0000 C   0  0
   -3.3093  -24.5667    0.0000 C   0  0
   -4.0213  -24.1500    0.0000 C   0  0
   -4.7490  -23.7423    0.0000 C   0  0
   -4.7604  -22.9174    0.0000 O   0  0
   -5.4576  -24.1647    0.0000 N   0  0
   -6.1806  -23.7621    0.0000 O   0  0
   -3.3125  -23.7333    0.0000 S   0  0
   -2.5948  -24.1402    0.0000 C   0  0
   -2.5922  -24.9636    0.0000 C   0  0
   -1.8753  -25.3704    0.0000 C   0  0
   -1.1631  -24.9523    0.0000 C   0  0
   -1.1723  -24.1230    0.0000 C   0  0
   -1.8897  -23.7200    0.0000 C   0  0
   -0.4449  -25.3582    0.0000 N   0  0
   -0.4403  -26.1843    0.0000 C   0  0
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    0.9813  -25.3487    0.0000 C   0  0
    0.2626  -24.9383    0.0000 C   0  0
    1.7036  -26.5833    0.0000 C   0  0
    1.7080  -27.4083    0.0000 O   0  0
    2.4158  -26.1670    0.0000 N   0  0
   -3.7292  -23.0167    0.0000 O   0  0
   -2.9042  -23.0167    0.0000 O   0  0
    3.1303  -26.5808    0.0000 C   0  0
    3.1237  -24.9318    0.0000 C   0  0
    2.4073  -25.3463    0.0000 C   0  0
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    4.5548  -24.9304    0.0000 C   0  0
    5.2673  -25.3460    0.0000 C   0  0
    5.9814  -24.9344    0.0000 C   0  0
    5.9822  -24.1085    0.0000 N   0  0
    5.2628  -23.6960    0.0000 C   0  0
    4.5516  -24.1099    0.0000 C   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
M  END

><pIC50 value against TTDC00104>
5.75696195131371

><pIC50 value against TTDC00150>
7.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.46852108295774

><pIC50 value against TTDC00150>
6.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.7375   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -4.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9375   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  2  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 14 16  1  0     0  0
 13 22  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82973828460504

><pIC50 value against TTDC00150>
6

$$$$

  SciTegic02131210002D

 30 31  0  0  0  0            999 V2000
   12.3051  -24.2518    0.0000 O   0  0
   11.8967  -23.5393    0.0000 S   0  0
   11.4839  -24.2492    0.0000 O   0  0
   10.4716  -23.5435    0.0000 C   0  0  1  0  0  0
   11.1861  -23.1309    0.0000 N   0  0
   11.1853  -22.3059    0.0000 C   0  0
    9.7571  -23.1309    0.0000 C   0  0
   10.4716  -24.3685    0.0000 C   0  0
    9.7571  -22.3059    0.0000 O   0  0
    9.0426  -23.5435    0.0000 N   0  0
    8.3280  -23.1309    0.0000 O   0  0
   12.6151  -23.1302    0.0000 C   0  0
   13.3256  -23.5451    0.0000 C   0  0
   13.3197  -21.8949    0.0000 C   0  0
   12.6088  -22.3095    0.0000 C   0  0
   14.0394  -22.3070    0.0000 C   0  0
   14.0359  -23.1290    0.0000 C   0  0
   14.7451  -23.5414    0.0000 C   0  0
   15.4582  -23.1326    0.0000 C   0  0
   15.4577  -22.3074    0.0000 C   0  0
   14.7480  -21.8988    0.0000 C   0  0
   11.8994  -21.8926    0.0000 C   0  0
   11.8986  -21.0676    0.0000 C   0  0
   12.6127  -20.6542    0.0000 C   0  0
   11.1836  -20.6557    0.0000 C   0  0
    9.7571  -24.7810    0.0000 C   0  0
   11.1861  -24.7810    0.0000 C   0  0
   16.1718  -21.8941    0.0000 O   0  0
   16.8868  -22.3060    0.0000 C   0  0
   17.6009  -21.8928    0.0000 C   0  0
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
  8 27  1  0
  2  1  2  0
 20 28  1  0
 16 14  1  0
 28 29  1  0
  4  8  1  6
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
6.51286162452281

><pIC50 value against TTDC00150>
8.44369749923271

$$$$

          11280715252D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -1.2333   -1.5625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2375   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5083   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542   -1.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.0625    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5750   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2625   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  6     0  0
  9  4  1  0     0  0
  4 10  1  1     0  0
  9 11  1  6     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 21  2  0     0  0
 17 10  2  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 26  2  0     0  0
 30 25  2  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
  5  6  2  0     0  0
  9 15  1  0     0  0
 30 29  1  0     0  0
 16 20  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDC00150>
7.18045606445813

$$$$

  SciTegic08041117222D

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

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDC00150>
9.18045606445813

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    5.7500   -3.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7500   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -5.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -6.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -6.4542    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 20  1  0     0  0
  7  6  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 21  1  0     0  0
 11 16  2  0     0  0
 12 11  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20  3  1  0     0  0
 21  7  1  0     0  0
 22  4  1  0     0  0
 23 24  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 11 17  1  0     0  0
 25 23  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDC00150>
5.78

$$$$

  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
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   -0.5909  -20.5422    0.0000 C   0  0
   -1.3062  -20.1330    0.0000 C   0  0
    0.1271  -21.7841    0.0000 O   0  0
   -4.1616  -20.1338    0.0000 C   0  0
   -4.1618  -19.3088    0.0000 O   0  0
   -4.8760  -20.5465    0.0000 N   0  0
   -5.5906  -20.1341    0.0000 O   0  0
    0.8409  -21.3704    0.0000 C   0  0
    1.5527  -21.7823    0.0000 C   0  0
    1.5450  -20.1322    0.0000 C   0  0
    0.8347  -20.5475    0.0000 C   0  0
    2.2622  -20.5415    0.0000 C   0  0
    2.2689  -21.3654    0.0000 C   0  0
    2.9740  -20.1244    0.0000 S   0  0
   -3.4552  -23.0202    0.0000 C   0  0
   -2.7422  -23.4352    0.0000 C   0  0
   -2.7451  -24.2602    0.0000 O   0  0
   -2.0321  -24.6752    0.0000 C   0  0
    3.6911  -20.5322    0.0000 C   0  0
    4.4029  -20.1150    0.0000 F   0  0
    3.6966  -21.3571    0.0000 F   0  0
    4.4000  -20.9417    0.0000 F   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 30 31  1  0
 13 16  1  0
 27 32  1  0
 10  7  1  0
 32 33  1  0
  7  1  1  0
 32 34  1  0
  1  2  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.69897000433602

$$$$

          11280715062D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.53760200210104

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211252D

 38 41  0  0  0  0            999 V2000
    9.4667   -4.5417    0.0000 C   0  0
    9.4667   -5.3667    0.0000 C   0  0
   10.1787   -5.7750    0.0000 N   0  0
   10.8907   -5.3667    0.0000 C   0  0
   10.8907   -4.5417    0.0000 C   0  0
   10.1787   -4.1250    0.0000 C   0  0
    9.4510   -3.7173    0.0000 C   0  0
    9.4396   -2.8924    0.0000 O   0  0
    8.7424   -4.1397    0.0000 N   0  0
    8.0222   -3.7371    0.0000 O   0  0
   10.8875   -3.7083    0.0000 S   0  0
   11.6052   -4.1152    0.0000 C   0  0
   11.6078   -4.9386    0.0000 C   0  0
   12.3247   -5.3454    0.0000 C   0  0
   13.0369   -4.9273    0.0000 C   0  0
   13.0277   -4.0980    0.0000 C   0  0
   12.3103   -3.6950    0.0000 C   0  0
   13.7551   -5.3332    0.0000 N   0  0
   13.7597   -6.1593    0.0000 C   0  0
   14.4738   -6.5652    0.0000 C   0  0
   15.1869   -6.1497    0.0000 C   0  0
   15.1813   -5.3237    0.0000 C   0  0
   14.4626   -4.9133    0.0000 C   0  0
   15.9036   -6.5583    0.0000 C   0  0
   15.9080   -7.3833    0.0000 O   0  0
   16.6158   -6.1420    0.0000 N   0  0
   10.4708   -2.9917    0.0000 O   0  0
   11.2958   -2.9917    0.0000 O   0  0
   10.1787   -6.6000    0.0000 C   0  0
    9.4642   -7.0125    0.0000 C   0  0
    9.4642   -7.8375    0.0000 O   0  0
    8.7497   -8.2500    0.0000 C   0  0
   16.6114   -5.3170    0.0000 C   0  0
   17.3251   -4.9017    0.0000 C   0  0
   17.3210   -4.0775    0.0000 C   0  0
   16.6038   -3.6680    0.0000 C   0  0
   15.8892   -4.0888    0.0000 C   0  0
   15.8968   -4.9116    0.0000 C   0  0
 18 19  1  0
  7  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  1  0
  6 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  2  0
  5  6  1  0
 24 26  1  0
 12 13  2  0
 11 27  2  0
 11 28  2  0
 13 14  1  0
  3 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 26 33  1  0
  7  8  2  0
 33 34  2  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 15 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDC00150>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDC00150>
8

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   13.4767  -17.9703    0.0000 C   0  0
   12.6493  -17.9673    0.0000 C   0  0
   12.2348  -18.6812    0.0000 C   0  0
   12.6465  -19.3986    0.0000 C   0  0
   13.4771  -19.3976    0.0000 C   0  0
   13.8878  -18.6831    0.0000 C   0  0
   14.7128  -18.6825    0.0000 C   0  0
   15.1220  -19.3963    0.0000 C   0  0
   15.9462  -19.3960    0.0000 C   0  0
   16.3591  -18.6807    0.0000 C   0  0
   15.9416  -17.9642    0.0000 C   0  0
   15.1187  -17.9679    0.0000 C   0  0
   17.1841  -18.6790    0.0000 N   0  0
   17.5996  -19.3917    0.0000 C   0  0
   18.4246  -19.3882    0.0000 C   0  0
   17.1902  -20.1079    0.0000 O   0  0
   18.9131  -20.0494    0.0000 O   0  0
   18.9074  -18.7145    0.0000 C   0  0
   18.6482  -17.9312    0.0000 C   0  0
   19.6931  -18.9661    0.0000 C   0  0
   19.6933  -19.7898    0.0000 C   0  0
   20.4056  -20.1998    0.0000 C   0  0
   21.1183  -19.7871    0.0000 C   0  0
   21.1141  -18.9602    0.0000 C   0  0
   20.4012  -18.5540    0.0000 C   0  0
   11.4098  -18.6791    0.0000 S   0  0
   11.4042  -17.8500    0.0000 O   0  0
   11.4218  -19.5038    0.0000 N   0  0
   10.7541  -19.9884    0.0000 C   0  0  2  0  0  0
   10.7534  -20.8134    0.0000 C   0  0
   10.0386  -21.2253    0.0000 C   0  0
   11.4675  -21.2265    0.0000 C   0  0
   10.0400  -19.5753    0.0000 C   0  0
   10.0407  -18.7503    0.0000 O   0  0
    9.3252  -19.9872    0.0000 O   0  0
   10.5833  -18.6750    0.0000 O   0  0
   20.3974  -17.7290    0.0000 C   0  0
 15 17  1  0
 18 15  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
  9 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 26 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  1
  6  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 29 33  1  0
 14 16  2  0
 33 34  2  0
 20 18  1  0
 33 35  1  0
  7  8  2  0
 26 36  2  0
 17 21  1  0
 25 37  1  0
M  END

><pIC50 value against TTDC00104>
5.93930215964639

><pIC50 value against TTDC00150>
8.31875876262441

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDC00150>
8

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.5542   -4.2917    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8375   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -5.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -6.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3083   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  4  1  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 11  1  0     0  0
 24 23  1  0     0  0
 25  6  1  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 15  9  1  0     0  0
 23 28  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDC00150>
7.26760624017703

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    7.1750   -8.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -9.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4167  -10.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7792   -9.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250  -10.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1750   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0000   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792  -11.6500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7750   -8.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375  -10.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125  -10.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -9.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625  -11.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167  -10.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -11.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11 17  2  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 16  1  0     0  0
 27 26  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 11 18  1  0     0  0
 27  9  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDC00150>
9

$$$$

  SciTegic01161211252D

 40 44  0  0  0  0            999 V2000
   11.9625   -3.2917    0.0000 C   0  0
   11.9625   -4.1167    0.0000 C   0  0
   12.6745   -4.5250    0.0000 O   0  0
   13.3865   -4.1167    0.0000 C   0  0
   13.3865   -3.2917    0.0000 C   0  0
   12.6745   -2.8750    0.0000 C   0  0
   11.9469   -2.4673    0.0000 C   0  0
   11.9354   -1.6424    0.0000 O   0  0
   11.2382   -2.8897    0.0000 N   0  0
   10.5181   -2.4871    0.0000 O   0  0
   13.3833   -2.4583    0.0000 S   0  0
   14.1010   -2.8652    0.0000 C   0  0
   14.1037   -3.6886    0.0000 C   0  0
   14.8205   -4.0954    0.0000 C   0  0
   15.5327   -3.6773    0.0000 C   0  0
   15.5236   -2.8480    0.0000 C   0  0
   14.8062   -2.4450    0.0000 C   0  0
   16.2509   -4.0832    0.0000 N   0  0
   16.2555   -4.9093    0.0000 C   0  0
   16.9696   -5.3152    0.0000 C   0  0
   17.6827   -4.8997    0.0000 C   0  0
   17.6771   -4.0737    0.0000 C   0  0
   16.9584   -3.6633    0.0000 C   0  0
   18.3994   -5.3083    0.0000 C   0  0
   18.4038   -6.1333    0.0000 O   0  0
   19.1116   -4.8920    0.0000 N   0  0
   12.9667   -1.7417    0.0000 O   0  0
   13.7917   -1.7417    0.0000 O   0  0
   19.8261   -5.3058    0.0000 C   0  0
   19.8195   -3.6568    0.0000 C   0  0
   19.1032   -4.0713    0.0000 C   0  0
   20.5360   -4.0676    0.0000 N   0  0
   20.5331   -4.8915    0.0000 C   0  0
   21.2506   -3.6554    0.0000 C   0  0
   21.9632   -4.0710    0.0000 C   0  0
   22.6773   -3.6594    0.0000 C   0  0
   22.6780   -2.8335    0.0000 C   0  0
   21.9586   -2.4210    0.0000 C   0  0
   21.2475   -2.8349    0.0000 C   0  0
   21.9610   -4.8960    0.0000 F   0  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
  1  6  1  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
 18 19  1  0
 38 39  2  0
 39 34  1  0
  7  9  1  0
 35 40  1  0
M  END

><pIC50 value against TTDC00104>
5.85387196432176

><pIC50 value against TTDC00150>
8.17392519729917

$$$$

          11280715102D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
6.26042765554991

><pIC50 value against TTDC00150>
6.10182351650232

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    8.8095   -6.7949    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8079   -7.6171    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5177   -8.0312    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5160   -6.3852    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2278   -6.7936    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2288   -7.6203    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9437   -8.0279    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9401   -6.3744    0.0000 C   0  0  1  0  0  0           0  0  0
   11.6562   -6.7889    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6579   -7.6180    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3752   -8.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3725   -6.3673    0.0000 C   0  0  2  0  0  0           0  0  0
   13.0932   -6.7861    0.0000 C   0  0  3  0  0  0           0  0  0
   13.0931   -7.6181    0.0000 C   0  0  1  0  0  0           0  0  0
   13.8091   -8.0280    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5271   -7.6173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5268   -6.7851    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8070   -6.3681    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5177   -8.8535    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9437   -8.8501    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2403   -6.3740    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8091   -8.8502    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2406   -8.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2406   -8.8512    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9538   -7.6176    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3752   -8.8521    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0931   -8.4404    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8070   -5.5459    0.0000 N   0  3  3  0  0  0           0  0  0
   14.6281   -5.5459    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9836   -5.5459    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8070   -4.7236    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9371   -5.5522    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3702   -5.5451    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3437   -5.3125    0.0000 I   0  5  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  9  8  1  0     0  0
  9 10  1  4     0  0
  9 12  1  0     0  0
 10 11  2  0     0  0
 11 14  1  0     0  0
 13 12  1  4     0  0
 13 14  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
  7 20  2  0     0  0
 17 21  1  0     0  0
 15 22  2  0     0  0
 16 23  1  0     0  0
 23 24  2  0     0  0
 23 25  1  0     0  0
 11 26  1  0     0  0
 14 27  1  6     0  0
 18 28  1  6     0  0
 28 29  1  0     0  0
 28 30  1  0     0  0
 28 31  1  0     0  0
  8 32  1  6     0  0
  1  2  2  0     0  0
 12 33  1  1     0  0
M  CHG  2  28   1  34  -1
M  END

><pIC50 value against TTDC00104>
5.11350927482752

><pIC50 value against TTDC00150>
5.30980391997149

$$$$

          11280715022D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.17392519729917

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.4167   -5.0375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792   -5.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6917   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  8  2  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 16 15  1  0     0  0
 28 24  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDC00150>
9.39794000867204

$$$$

          11280715102D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.2417   -3.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 13 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDC00150>
7.56863623584101

$$$$

          11280715482D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   -0.5208    1.5583    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.3458    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4875    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.8458    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9667    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750    0.4500    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 11  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 22  2  0     0  0
 16  6  2  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
  4 21  1  6     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 28  1  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27  8  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 10  1  0     0  0
 31 12  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
 23 15  1  0     0  0
 24 29  2  0     0  0
 10 12  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDC00150>
8.58502665202918

$$$$

  SciTegic10191216002D

 32 33  0  0  0  0            999 V2000
    5.0214   -8.3373    0.0000 C   0  0
    5.0214   -9.1649    0.0000 C   0  0
    5.7375   -9.5785    0.0000 N   0  0
    6.4486   -9.1649    0.0000 C   0  0
    6.4486   -8.3373    0.0000 C   0  0
    5.7375   -7.9233    0.0000 C   0  0
    5.0164   -7.5097    0.0000 C   0  0
    5.0129   -6.6823    0.0000 O   0  0
    4.2992   -7.9264    0.0000 N   0  0
    3.5833   -7.5158    0.0000 O   0  0
    5.7375  -10.4014    0.0000 S   0  0
    4.9054  -10.4010    0.0000 O   0  0
    6.5606  -10.4014    0.0000 O   0  0
    5.7463  -11.2289    0.0000 C   0  0
    5.0317  -11.6502    0.0000 C   0  0
    6.4646  -11.6349    0.0000 C   0  0
    6.4489   -7.4994    0.0000 C   0  0
    7.1692   -7.9081    0.0000 S   0  0
    7.8831   -8.3215    0.0000 C   0  0
    7.5785   -7.1964    0.0000 O   0  0
    6.7707   -8.6233    0.0000 O   0  0
    7.8793   -9.1436    0.0000 C   0  0
    8.5877   -9.5524    0.0000 C   0  0
    9.2989   -9.1449    0.0000 C   0  0
    9.2967   -8.3192    0.0000 C   0  0
    8.5877   -7.9099    0.0000 C   0  0
   10.0142   -9.5531    0.0000 O   0  0
   10.0146  -10.3750    0.0000 C   0  0
   10.7254  -10.7879    0.0000 C   0  0
    9.2997  -10.7886    0.0000 C   0  0
   11.4318  -11.1943    0.0000 C   0  0
   12.1397  -11.6007    0.0000 C   0  0
  6  7  1  0
  6 17  1  0
  1  2  1  0
 17 18  1  0
  1  6  1  0
 18 19  1  0
  7  8  2  0
 18 20  2  0
  2  3  1  0
 18 21  2  0
  3 11  1  0
 19 22  2  0
  7  9  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
  3  4  1  0
 24 25  1  0
 11 13  2  0
 25 26  2  0
 26 19  1  0
  9 10  1  0
 24 27  1  0
 11 14  1  0
 27 28  1  0
  4  5  1  0
 28 29  1  0
 14 15  1  0
 28 30  1  0
 14 16  1  0
 29 31  3  0
  5  6  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
5.37871983244959

><pIC50 value against TTDC00150>
5.535808629359

$$$$

          02060813472D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -4.5287   -6.3164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5287   -7.1460    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8141   -7.5585    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0951   -7.1460    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0951   -6.3164    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8141   -5.8992    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.5333   -5.4867    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2467   -5.9012    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5356   -4.6616    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9624   -5.4907    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1078   -5.4821    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3892   -5.8877    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6823   -6.2980    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9794   -5.1715    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7924   -6.6075    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6869   -7.1166    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9807   -7.5268    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -7.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2715   -6.2980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9783   -5.8914    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4433   -7.5330    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1583   -7.1211    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8724   -7.5343    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5806   -7.9435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2911   -8.3561    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8153   -8.3836    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.9903   -8.3880    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6404   -8.3839    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8164   -9.2086    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.5303   -9.6152    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5334  -10.4367    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8213  -10.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1043  -10.4437    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0995   -9.6160    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
  7  9  2  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 13  1  0     0  0
  8 10  1  0     0  0
 18 21  1  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  4  5  1  0     0  0
 23 24  3  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  3 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 26 28  2  0     0  0
 12 14  2  0     0  0
 26 29  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 12 15  2  0     0  0
  1  2  1  0     0  0
 13 16  2  0     0  0
  7  8  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.29242982390206

><pIC50 value against TTDC00150>
6.84163750790475

$$$$

          11280715172D 1   1.00000     0.00000     0

 44 46  0     0  0            999 V2000
    4.0750   -4.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4750   -4.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750   -4.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1500   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -3.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -5.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3042   -6.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18  5  2  0     0  0
 19  5  1  0     0  0
 20 10  2  0     0  0
 21  3  1  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24  7  1  0     0  0
 25  8  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 34  1  0     0  0
 30 19  1  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 35  1  0     0  0
 34 21  1  0     0  0
 35 29  1  0     0  0
 36 24  1  0     0  0
 37 25  1  0     0  0
 38 31  1  0     0  0
 39 32  1  0     0  0
 40 33  2  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 26 28  1  0     0  0
 17 15  1  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDC00150>
8.79588001734407

$$$$

          11280714562D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDC00150>
7.79588001734407

$$$$

          11280715442D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
5.87516985058614

><pIC50 value against TTDC00150>
6.18508681872493

$$$$

  SciTegic01161211243D

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

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDC00150>
7.82390874094432

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1944  -15.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932  -15.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -16.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216  -15.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063  -14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038  -13.8747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170  -13.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000  -14.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306  -13.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433  -13.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413  -12.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206  -12.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -12.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798  -14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655  -15.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657  -15.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509  -14.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7527  -12.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692  -12.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814  -12.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783  -11.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570  -10.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478  -11.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796  -13.8751    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  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 
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDC00150>
5.74472749489669

$$$$

  SciTegic02131210002D

 30 31  0  0  0  0            999 V2000
   -0.7209   -0.7293    0.0000 O   0  0
   -1.1293   -0.0167    0.0000 S   0  0
   -1.5421   -0.7266    0.0000 O   0  0
   -2.5544   -0.0208    0.0000 C   0  0  1  0  0  0
   -1.8398    0.3917    0.0000 N   0  0
   -1.8406    1.2168    0.0000 C   0  0
   -3.2688    0.3917    0.0000 C   0  0
   -2.5544   -0.8459    0.0000 C   0  0
   -3.2688    1.2168    0.0000 O   0  0
   -3.9834   -0.0208    0.0000 N   0  0
   -4.6979    0.3917    0.0000 O   0  0
   -0.4108    0.3924    0.0000 C   0  0
    0.2996   -0.0225    0.0000 C   0  0
    0.2937    1.6276    0.0000 C   0  0
   -0.4171    1.2131    0.0000 C   0  0
    1.0135    1.2157    0.0000 C   0  0
    1.0100    0.3935    0.0000 C   0  0
    1.7191   -0.0187    0.0000 C   0  0
    2.4322    0.3899    0.0000 C   0  0
    2.4317    1.2153    0.0000 C   0  0
    1.7220    1.6238    0.0000 C   0  0
   -1.1266    1.6300    0.0000 C   0  0
   -1.1274    2.4551    0.0000 C   0  0
   -0.4132    2.8683    0.0000 C   0  0
   -1.8423    2.8669    0.0000 C   0  0
   -3.2688   -1.2584    0.0000 O   0  0
   -3.2688   -2.0835    0.0000 C   0  0
   -3.9834   -2.4960    0.0000 C   0  0
   -2.5544   -2.4960    0.0000 C   0  0
   -3.2752   -3.0085    0.0000 C   0  0
 14 15  2  0
 15 12  1  0
  4  5  1  0
  7  9  2  0
 16 17  1  0
  3  2  2  0
 17 18  2  0
  7 10  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
 21 16  2  0
  5  2  1  0
  6 22  1  0
 22 23  1  0
  2 12  1  0
 23 24  1  0
  4  7  1  0
 23 25  1  0
 12 13  2  0
  8 26  1  0
 13 17  1  0
 26 27  1  0
  2  1  2  0
 27 28  1  0
 16 14  1  0
 27 29  1  0
  4  8  1  6
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDC00150>
8.65757731917779

$$$$

          11280715242D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDC00150>
6.60554831917378

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00150>
9

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDC00150>
7.88605664769316

$$$$

  SciTegic01161211262D

 36 39  0  0  0  0            999 V2000
    7.3750  -16.3417    0.0000 C   0  0
    7.3750  -17.1667    0.0000 C   0  0
    8.0870  -17.5750    0.0000 O   0  0
    8.7990  -17.1667    0.0000 C   0  0
    8.7990  -16.3417    0.0000 C   0  0
    8.0870  -15.9250    0.0000 C   0  0
    7.3594  -15.5173    0.0000 C   0  0
    7.3479  -14.6924    0.0000 O   0  0
    6.6507  -15.9397    0.0000 N   0  0
    5.9306  -15.5371    0.0000 O   0  0
    8.7958  -15.5083    0.0000 S   0  0
    9.5135  -15.9152    0.0000 C   0  0
    9.5162  -16.7386    0.0000 C   0  0
   10.2330  -17.1454    0.0000 C   0  0
   10.9452  -16.7273    0.0000 C   0  0
   10.9361  -15.8980    0.0000 C   0  0
   10.2187  -15.4950    0.0000 C   0  0
   11.6634  -17.1332    0.0000 N   0  0
   11.6680  -17.9593    0.0000 C   0  0
   12.3821  -18.3652    0.0000 C   0  0
   13.0952  -17.9497    0.0000 C   0  0
   13.0896  -17.1237    0.0000 C   0  0
   12.3709  -16.7133    0.0000 C   0  0
   13.8119  -18.3583    0.0000 C   0  0
   13.8163  -19.1833    0.0000 O   0  0
   14.5241  -17.9420    0.0000 N   0  0
    8.3792  -14.7917    0.0000 O   0  0
    9.2042  -14.7917    0.0000 O   0  0
   15.2386  -18.3558    0.0000 C   0  0
   15.2320  -16.7068    0.0000 C   0  0
   14.5157  -17.1213    0.0000 C   0  0
   15.9485  -17.1176    0.0000 N   0  0
   15.9456  -17.9415    0.0000 C   0  0
   16.6631  -16.7054    0.0000 C   0  0
   17.3775  -17.1181    0.0000 C   0  0
   16.6634  -15.8804    0.0000 O   0  0
  1  6  1  0
 15 18  1  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
 26 29  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 26 31  1  0
 29 33  1  0
 32 30  1  0
 30 31  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 32 34  1  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 34 36  2  0
M  END

><pIC50 value against TTDC00104>
5.60205999132796

><pIC50 value against TTDC00150>
7.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1042   -3.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -0.8542    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.0417    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6000   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  2  0     0  0
 23 18  1  0     0  0
 24  6  2  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 20 18  2  0     0  0
 24 27  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDC00150>
7.61978875828839

$$$$

          11280715092D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
8.26760624017703

$$$$

          11280715172D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    1.8792   -3.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2792   -3.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -5.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -5.2125    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1167   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2333   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 17 19  2  0     0  0
 37 35  1  0     0  0
 36 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDC00150>
9.09691001300806

$$$$

          11280715292D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.6250   -7.1417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6042   -7.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8625   -8.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2292   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -7.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -9.8000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4750   -8.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -8.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9 11  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 16 17  2  0     0  0
 22  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.3767507096021

><pIC50 value against TTDC00150>
8.39794000867204

$$$$

  SciTegic06011109532D

 36 38  0  0  0  0            999 V2000
    8.3577   -0.2396    0.0000 C   0  0
    8.7663   -0.9598    0.0000 C   0  0
    9.5876   -0.9631    0.0000 C   0  0
   10.0053   -0.2511    0.0000 N   0  0
    9.5952    0.4659    0.0000 C   0  0
    8.7676    0.4709    0.0000 C   0  0
   10.8303   -0.2557    0.0000 S   0  0
   11.2388   -0.9725    0.0000 C   0  0
   10.6124    0.5448    0.0000 O   0  0
   11.5386    0.1634    0.0000 O   0  0
   12.0638   -0.9770    0.0000 C   0  0  1  0  0  0
   11.6522   -1.6963    0.0000 N   0  0
   12.4803   -0.2649    0.0000 C   0  0
   13.3052   -0.2694    0.0000 C   0  0  1  0  0  0
   13.7217    0.4428    0.0000 C   0  0
   13.7139   -0.9861    0.0000 C   0  0
   14.5469    0.4355    0.0000 N   0  0
   14.9633    1.1469    0.0000 C   0  0
   14.5546    1.8646    0.0000 C   0  0
   13.7253    1.8666    0.0000 C   0  0
   13.3127    1.1546    0.0000 N   0  0
   14.9702    2.5774    0.0000 F   0  0
   12.7722   -1.3893    0.0000 C   0  0
   12.0673   -2.4092    0.0000 C   0  0
   10.8271   -1.6994    0.0000 O   0  0
   12.8923   -2.4061    0.0000 O   0  0
    7.5327   -0.2366    0.0000 C   0  0
    7.1227    0.4794    0.0000 C   0  0
    6.2978    0.4824    0.0000 C   0  0
    5.8908    1.2010    0.0000 C   0  0
    5.0666    1.2044    0.0000 C   0  0
    4.6507    0.4909    0.0000 C   0  0
    5.0650   -0.2275    0.0000 C   0  0
    5.8879   -0.2273    0.0000 C   0  0
    6.3077    1.9130    0.0000 C   0  0
    3.8256    0.4928    0.0000 Cl  0  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  7 10  2  0
 20 21  2  0
 21 15  1  0
  3  4  1  0
 19 22  1  0
  8 11  1  0
 11 23  1  0
  4  5  1  0
 12 24  1  0
 11 12  1  6
 12 25  1  0
  5  6  1  0
 24 26  2  0
 11 13  1  0
  1 27  1  0
  1  2  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 14 16  1  1
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 15 17  2  0
 30 35  1  0
  1  6  1  0
 32 36  1  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDC00150>
6.43179827593301

$$$$

  SciTegic01161211252D

 34 37  0  0  0  0            999 V2000
    7.5875  -14.8292    0.0000 C   0  0
    6.8708  -15.2375    0.0000 C   0  0
    6.8662  -16.0578    0.0000 C   0  0
    7.5764  -16.4759    0.0000 O   0  0
    8.2931  -16.0676    0.0000 C   0  0
    8.2995  -15.2411    0.0000 C   0  0
    9.0194  -14.8291    0.0000 C   0  0
    9.0182  -15.6565    0.0000 C   0  0
    9.7331  -16.0694    0.0000 C   0  0
   10.4495  -15.6560    0.0000 C   0  0
   10.4466  -14.8255    0.0000 C   0  0
    9.7313  -14.4164    0.0000 C   0  0
   11.1623  -16.0712    0.0000 N   0  0
   11.1616  -16.8971    0.0000 C   0  0
   11.8726  -17.3084    0.0000 C   0  0
   12.5889  -16.8983    0.0000 C   0  0
   12.5896  -16.0723    0.0000 C   0  0
   11.8740  -15.6565    0.0000 C   0  0
   13.2986  -17.3083    0.0000 C   0  0
   13.2954  -18.1344    0.0000 C   0  0
   14.0081  -18.5484    0.0000 C   0  0
   14.7245  -18.1374    0.0000 C   0  0
   14.7237  -17.3082    0.0000 C   0  0
   14.0104  -16.8979    0.0000 C   0  0
    8.3048  -14.4168    0.0000 S   0  0
    6.8759  -14.4171    0.0000 C   0  0
    6.1615  -14.8298    0.0000 N   0  0
    6.8757  -13.5921    0.0000 O   0  0
    5.4469  -14.4175    0.0000 O   0  0
    7.7167  -13.8292    0.0000 O   0  0
    8.8875  -13.8292    0.0000 O   0  0
   14.0099  -16.0729    0.0000 C   0  0
   15.4386  -18.5506    0.0000 O   0  0
   15.4379  -19.3756    0.0000 C   0  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
 22 33  1  0
 14 15  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.29670862188134

><pIC50 value against TTDC00150>
8.15490195998574

$$$$
