
          11280715222D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    4.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.0875    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 15  2  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 21 22  2  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.70774392864352

><pIC50 value against TTDC00182>
5.16115090926275

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.0917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5625   -0.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2042    0.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25 24  2  0     0  0
 26 16  2  0     0  0
 27 11  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
  7 11  1  0     0  0
 29 27  1  0     0  0
 13  5  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.43179827593301

><pIC50 value against TTDC00182>
6.53760200210104

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 11  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  6  9  1  0     0  0
  3  5  1  0     0  0
 15 20  2  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.18045606445813

><pIC50 value against TTDC00182>
5

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.6125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    3.3333    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  1  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 16  2  0     0  0
 13  6  2  0     0  0
 14 15  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 25  2  0     0  0
 21 17  2  0     0  0
 22 10  2  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
  3 14  1  0     0  0
 21 11  1  0     0  0
 20 12  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.69897000433602

><pIC50 value against TTDC00182>
5.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7417   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750    1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5875   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 12  2  0     0  0
 11  2  2  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14 18  2  0     0  0
 15 19  2  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 26  1  0     0  0
 22  9  2  0     0  0
 23 28  2  0     0  0
 24 27  2  0     0  0
 25 21  2  0     0  0
 26 13  2  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
  6 16  1  0     0  0
 25 10  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.82390874094432

><pIC50 value against TTDC00182>
5.76955107862173

$$$$

  SciTegic01161211252D

 38 44  0  0  0  0            999 V2000
    8.2452  -10.5059    0.0000 N   0  0
    8.2155  -11.3283    0.0000 C   0  0
    7.5071  -11.7426    0.0000 C   0  0
    7.5050  -12.5701    0.0000 C   0  0
    8.2188  -12.9846    0.0000 C   0  0
    8.9388  -12.5692    0.0000 C   0  0
    8.9336  -11.7405    0.0000 C   0  0
    8.2184  -13.8057    0.0000 C   0  0
    7.5024  -14.2154    0.0000 C   0  0
    7.4969  -15.0372    0.0000 C   0  0
    8.2091  -15.4547    0.0000 N   0  0
    8.9335  -14.2175    0.0000 N   0  0
    8.9258  -15.0412    0.0000 C   0  0
    9.7120  -15.2997    0.0000 C   0  0
   10.1983  -14.6344    0.0000 C   0  0
    9.7196  -13.9641    0.0000 N   0  0
   11.0222  -14.6386    0.0000 C   0  0
   11.4330  -15.3571    0.0000 C   0  0
   12.2548  -15.3654    0.0000 C   0  0
   12.6721  -14.6518    0.0000 N   0  0
   12.2621  -13.9322    0.0000 C   0  0
   11.4380  -13.9297    0.0000 C   0  0
   10.1081  -16.0194    0.0000 C   0  0
    9.6848  -16.7298    0.0000 C   0  0
   10.0911  -17.4473    0.0000 C   0  0
   10.9156  -17.4562    0.0000 C   0  0
   11.3357  -16.7424    0.0000 C   0  0
   10.9300  -16.0252    0.0000 C   0  0
    9.6701  -18.1615    0.0000 O   0  0
    8.9777  -10.1166    0.0000 C   0  0
    9.0059   -9.2958    0.0000 C   0  0  1  0  0  0
    8.3083   -8.8574    0.0000 N   0  0
    7.5747   -9.2409    0.0000 C   0  0
    7.5434  -10.0719    0.0000 C   0  0  2  0  0  0
    8.0982   -9.2885    0.0000 C   0  0
    6.8140  -10.4574    0.0000 H   0  0
    9.7328   -8.9110    0.0000 H   0  0
    8.3411   -8.0297    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  2  3  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
  5  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 17  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 14 23  1  0
 25 29  1  0
  1 30  1  0
  1 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 34 36  1  1
 31 37  1  1
 32 38  1  0
M  END

><pIC50 value against TTDS00350>
6.24949160514865

><pIC50 value against TTDC00182>
5.60906489289662

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.44369749923271

><pIC50 value against TTDC00182>
5.44369749923271

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.70333480973847

><pIC50 value against TTDC00182>
5.22914798835786

$$$$

  SciTegic03151118422D

 37 41  0  0  0  0            999 V2000
   -4.0468   -3.3364    0.0000 C   0  0
   -4.5468   -4.2024    0.0000 C   0  0
   -7.2788   -4.2024    0.0000 C   0  0
   -7.7788   -3.3364    0.0000 C   0  0
   -3.3147   -2.3364    0.0000 C   0  0
    4.0000    0.0000    0.0000 C   0  0
   -2.4487   -1.8364    0.0000 C   0  0
   -4.1808   -1.8364    0.0000 C   0  0
    3.0000    0.0000    0.0000 C   0  0
    4.5000   -0.8660    0.0000 C   0  0
    1.5000    0.8660    0.0000 C   0  0
    1.0000    1.7321    0.0000 C   0  0
   -3.3147   -0.3364    0.0000 C   0  0
    3.0000   -1.7321    0.0000 C   0  0
   -1.4781    0.6581    0.0000 C   0  0
   -5.0468   -2.3364    0.0000 C   0  0
   -6.7788   -2.3364    0.0000 C   0  0
   -2.4487   -0.8364    0.0000 C   0  0
   -4.1808   -0.8364    0.0000 C   0  0
    2.5000   -0.8660    0.0000 C   0  0
   -5.9128   -1.8364    0.0000 C   0  0
    4.0000   -1.7321    0.0000 C   0  0
   -1.5827   -0.3364    0.0000 C   0  0
    1.0000    0.0000    0.0000 C   0  0
   -0.5000    0.8660    0.0000 C   0  0
   -5.0468   -0.3364    0.0000 C   0  0
   -5.0468   -3.3364    0.0000 C   0  0
   -6.7788   -3.3364    0.0000 C   0  0
    0.0000    1.7321    0.0000 N   0  0
    1.5000   -0.8660    0.0000 N   0  0
   -5.9128   -0.8364    0.0000 N   0  0
   -0.6691   -0.7431    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
   -5.9128   -3.8364    0.0000 N   0  0
    4.5000   -2.5981    0.0000 O   0  0
   -5.0468    0.6636    0.0000 O   0  0
   -5.9128   -4.8364    0.0000 O   0  4
  1 27  1  0
  2 27  1  0
  3 28  1  0
  4 28  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 18  1  0
  8 19  2  0
  9 20  1  0
 10 22  2  0
 11 12  1  0
 11 24  2  0
 12 29  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 22  1  0
 15 23  1  0
 15 25  2  0
 16 21  1  0
 16 27  1  0
 17 21  1  0
 17 28  1  0
 18 23  1  0
 19 26  1  0
 20 30  1  0
 21 31  1  0
 22 35  1  0
 23 32  2  0
 24 30  1  0
 24 33  1  0
 25 29  1  0
 25 33  1  0
 26 31  2  3
 26 36  1  0
 27 34  1  0
 28 34  1  0
 32 33  1  0
 34 37  1  0
M  RAD  1  37   2
M  END

><pIC50 value against TTDS00350>
8.30102999566398

><pIC50 value against TTDC00182>
5.88605664769316

$$$$

          11280715012D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    3.6292   -0.4042    0.0000 N   0  3  0  0  0  0           0  0  0
    0.0417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -0.8167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6292    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -3.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6708   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 13  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17 16  2  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20 12  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 19 13  2  0     0  0
 14  5  1  0     0  0
 21 18  1  0     0  0
M  CHG  2   1   1   9  -1
M  END

><pIC50 value against TTDS00350>
5.92081875395237

><pIC50 value against TTDC00182>
5.60205999132796

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 23  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.78251605578609

><pIC50 value against TTDC00182>
5.32790214206428

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    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  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
6.61978875828839

><pIC50 value against TTDC00182>
5.73282827159699

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.2792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5250   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.0292    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  3  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  3  2  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 12  2  0     0  0
 14 13  1  0     0  0
 15 18  2  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  2  2  0     0  0
 20 11  1  0     0  0
 21 24  2  0     0  0
 22  9  2  0     0  0
 23 28  2  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 11  2  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 30 26  1  0     0  0
 25 14  2  0     0  0
  6 16  1  0     0  0
 23 15  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.72124639904717

><pIC50 value against TTDC00182>
6.49485002168009

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
6.58502665202918

><pIC50 value against TTDC00182>
6.2518119729938

$$$$

          11280715012D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -0.9958   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -5.2167    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 12  1  0     0  0
  5  2  2  0     0  0
  6  9  3  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 14  2  0     0  0
 13  3  2  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 24  2  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 21  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 11  2  0     0  0
 27 30  2  0     0  0
 28 25  2  0     0  0
 29 15  2  0     0  0
 30 26  1  0     0  0
  5 20  1  0     0  0
 28 12  1  0     0  0
 27 16  1  0     0  0
 19 23  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.88605664769316

><pIC50 value against TTDC00182>
6.45593195564972

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.86646109162978

><pIC50 value against TTDC00182>
5.42021640338319

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.46852108295775

><pIC50 value against TTDC00182>
5.32790214206428

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    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  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDC00182>
10.0969100130081

$$$$

          11280714482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.3042   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7875   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.2417    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  9  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 11  2  0     0  0
 10  3  2  0     0  0
 11 12  1  0     0  0
 12  6  1  0     0  0
 13  3  1  0     0  0
 14 17  2  0     0  0
 15 16  2  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19  8  2  0     0  0
 20 25  2  0     0  0
 21 18  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  5 15  1  0     0  0
 21  9  1  0     0  0
 20 14  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00350>
6.39794000867204

><pIC50 value against TTDC00182>
5.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -1.3708   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9500   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9250   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -5.5250    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  9  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 11  2  0     0  0
 10  3  2  0     0  0
 11 12  1  0     0  0
 12  6  1  0     0  0
 13  3  1  0     0  0
 14 18  2  0     0  0
 15 22  2  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 25  1  0     0  0
 20  8  2  0     0  0
 21 26  2  0     0  0
 22 27  1  0     0  0
 23 28  2  0     0  0
 24 19  2  0     0  0
 25 12  2  0     0  0
 26 13  1  0     0  0
 27 13  2  0     0  0
 28 20  1  0     0  0
  5 16  1  0     0  0
 24  9  1  0     0  0
 23 14  1  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.30102999566398

><pIC50 value against TTDC00182>
5.88605664769316

$$$$

  SciTegic12111210002D

 33 38  0  0  0  0            999 V2000
   -0.4417    1.8667    0.0000 C   0  0
    0.3833    1.8667    0.0000 C   0  0
    0.8708    1.2000    0.0000 C   0  0
   -0.6958    2.6542    0.0000 C   0  0
   -0.8542    1.1542    0.0000 C   0  0
    0.6417    2.6542    0.0000 C   0  0
   -0.0292    3.1375    0.0000 N   0  0
   -0.8542   -0.2750    0.0000 C   0  0
   -0.4417    0.4375    0.0000 N   0  0
   -1.6792   -0.2750    0.0000 N   0  0
    0.6583    0.4042    0.0000 C   0  0
   -0.4417   -0.9917    0.0000 N   0  0
   -1.6792    1.1542    0.0000 C   0  0
    1.6917    1.2417    0.0000 C   0  0
    1.3500   -0.0458    0.0000 N   0  0
   -2.0917    0.4375    0.0000 C   0  0
    1.9875    0.4750    0.0000 C   0  0
    0.3833   -2.4208    0.0000 N   0  0
   -1.4792    2.9083    0.0000 O   0  0
    1.4250    2.9083    0.0000 O   0  0
   -0.8542   -1.7042    0.0000 C   0  0
    0.3833   -0.9917    0.0000 C   0  0
    0.7958   -1.7042    0.0000 C   0  0
   -0.4417   -2.4208    0.0000 C   0  0
   -2.0917    1.8667    0.0000 C   0  0
    2.2125    1.8833    0.0000 C   0  0
    0.7958   -3.1333    0.0000 C   0  0
   -2.9167    0.4375    0.0000 C   0  0
    2.8042    0.3458    0.0000 C   0  0
   -2.9167    1.8667    0.0000 C   0  0
    3.0292    1.7542    0.0000 C   0  0
   -3.3292    1.1542    0.0000 C   0  0
    3.3250    0.9875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  4  1  0
  8  9  1  0
  9  5  2  0
 10 16  1  0
 11  3  2  0
 12  8  1  0
 13  5  1  0
 14  3  1  0
 15 11  1  0
 16 13  2  0
 17 14  2  0
 18 23  1  0
 19  4  2  0
 20  6  2  0
 21 12  1  0
 22 12  1  0
 23 22  1  0
 24 21  1  0
 25 13  1  0
 26 14  1  0
 27 18  1  0
 28 16  1  0
 29 17  1  0
 30 25  2  0
 31 26  2  0
 32 30  1  0
 33 31  1  0
  7  6  1  0
 17 15  1  0
  8 10  2  0
 28 32  2  0
 33 29  2  0
 18 24  1  0
M  END

><pIC50 value against TTDS00350>
5.48148606012211

><pIC50 value against TTDC00182>
8.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9000   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 19  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.86646109162978

><pIC50 value against TTDC00182>
5.10790539730952

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    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  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 15 24  2  0     0  0
 16 23  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.51004152057517

><pIC50 value against TTDC00182>
5.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.4417    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2292    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6542    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 33  1  0     0  0
 26 29  1  0     0  0
 27  8  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 31  2  0     0  0
 31 15  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 32 17  2  0     0  0
  9 20  1  0     0  0
  7 26  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.45593195564972

><pIC50 value against TTDC00182>
6.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.1375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7167    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  2  2  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 18  2  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 20  2  0     0  0
 20 23  1  0     0  0
 21 11  2  0     0  0
 22 24  2  0     0  0
 23 14  2  0     0  0
 24 21  1  0     0  0
  5 16  1  0     0  0
  6 19  1  0     0  0
 22 15  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.48148606012211

><pIC50 value against TTDC00182>
6

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375    0.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4 19  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 18  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23  9  2  0     0  0
 24 27  2  0     0  0
 25 12  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
  5 15  1  0     0  0
 26 17  1  0     0  0
 24 13  1  0     0  0
  3 10  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDC00182>
5.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.0750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -0.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -4.0917    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  1  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 14  2  0     0  0
 10 12  2  0     0  0
 11  8  2  0     0  0
 12  5  1  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16  6  2  0     0  0
 17 20  2  0     0  0
 18  7  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.82390874094432

><pIC50 value against TTDC00182>
5.79588001734407

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
   10.1422  -28.0056    0.0000 C   0  0
   10.8548  -28.4262    0.0000 C   0  0
   10.8546  -29.2496    0.0000 C   0  0
   11.6386  -29.5053    0.0000 N   0  0
   12.1227  -28.8357    0.0000 C   0  0
   11.6385  -28.1710    0.0000 C   0  0
   12.0774  -27.4724    0.0000 C   0  0
   12.9042  -27.4999    0.0000 C   0  0
   13.3609  -28.1877    0.0000 O   0  0
   13.4083  -26.8477    0.0000 C   0  0
   14.1855  -27.1347    0.0000 C   0  0
   14.1578  -27.9579    0.0000 C   0  0
   14.8521  -28.3932    0.0000 C   0  0
   15.5791  -28.0064    0.0000 C   0  0
   15.6072  -27.1797    0.0000 C   0  0
   14.9075  -26.7485    0.0000 C   0  0
   14.9359  -25.9217    0.0000 O   0  0
   13.1814  -26.0556    0.0000 O   0  0
   11.8953  -30.2883    0.0000 C   0  0
   10.1427  -27.1838    0.0000 C   0  0
   10.8597  -26.7686    0.0000 C   0  0
   10.8601  -25.9421    0.0000 C   0  0
   10.1442  -25.5297    0.0000 C   0  0
    9.4264  -25.9461    0.0000 C   0  0
    9.4299  -26.7710    0.0000 C   0  0
   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00350>
8.01322826573375

><pIC50 value against TTDC00182>
7.30102999566398

$$$$
