
          11280715472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    7.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5000   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4917    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 29  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 18  2  0     0  0
 24 16  2  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.3767507096021

><pIC50 value against TTDS00007>
7

$$$$

  SciTegic01161211232D

 33 35  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 N   0  0
  -10.1377   -8.1107    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
    9.0059   -1.1297    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 C   0  0
   -6.4983   -7.5109    0.0000 N   0  0
   -7.7087   -8.3751    0.0000 C   0  0
   -7.2400   -9.8000    0.0000 C   0  0
   -5.7400   -9.7946    0.0000 C   0  0
   -5.2817   -8.3663    0.0000 C   0  0
    9.0059   -1.8992    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDR00538>
7.04575749056067

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.1527  -10.9041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1516  -11.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8664  -12.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8646  -10.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5800  -10.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5807  -11.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2960  -12.1383    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0111  -11.7235    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0063  -10.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2904  -10.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2860   -9.6614    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7158  -10.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4277  -10.0591    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9983   -9.2451    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8206   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4043   -8.5293    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3989   -7.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1160   -7.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1110   -6.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3933   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6877   -7.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4382  -10.4918    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4380   -9.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7234   -9.2545    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4368  -12.1434    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7226  -11.7304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090   -9.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2945   -9.2548    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2993   -8.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5888   -8.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1280   -8.4265    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1298   -9.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5853   -9.6693    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  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 TTDR00538>
7.2839966563652

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    3.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -0.0792    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
    5.2875   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 12  1  0     0  0
 12 19  1  0     0  0
 13 18  2  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  3  2  0     0  0
  7 14  1  0     0  0
 10 12  2  0     0  0
 25 24  2  0     0  0
 11 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00007>
7.31875876262441

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.4458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0250   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.6542    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 24  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
  8  7  1  0     0  0
 13  6  1  0     0  0
 16 19  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.34678748622466

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDR00538>
6.76955107862173

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic09141216172D

 30 33  0  0  0  0            999 V2000
   -2.9151   -3.0217    0.0000 C   0  0
   -3.6296   -3.4342    0.0000 C   0  0
   -4.3441   -3.0217    0.0000 N   0  0
   -5.0585   -3.4342    0.0000 C   0  0
   -4.3441   -2.1967    0.0000 C   0  0
   -3.6296   -1.7842    0.0000 C   0  0
   -2.9151   -2.1967    0.0000 C   0  0
   -2.2006   -1.7842    0.0000 C   0  0
   -2.2006   -0.9592    0.0000 O   0  0
   -1.4862   -0.5467    0.0000 C   0  0
   -0.7717   -0.9592    0.0000 C   0  0
   -1.4862    0.2783    0.0000 C   0  0
   -2.2006    0.6908    0.0000 O   0  0
   -2.2006    1.5158    0.0000 C   0  0
   -0.7717    0.6908    0.0000 C   0  0
   -0.0572    0.2783    0.0000 C   0  0
   -0.0572   -0.5467    0.0000 C   0  0
    0.6572   -0.9592    0.0000 N   0  0
    1.3717   -0.5467    0.0000 C   0  0
    1.3717    0.2783    0.0000 N   0  0
    0.6572    0.6908    0.0000 C   0  0
    0.6572    1.5158    0.0000 N   0  0
    1.3717    1.9283    0.0000 C   0  0
    2.0862    1.5158    0.0000 C   0  0
    2.8007    1.9283    0.0000 C   0  0
    2.8007    2.7533    0.0000 C   0  0
    3.5151    3.1658    0.0000 Br  0  0
    2.0862    3.1658    0.0000 C   0  0
    1.3717    2.7533    0.0000 C   0  0
    0.6572    3.1658    0.0000 F   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  4  3  1  0
  5  3  1  0
  6  5  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 10  1  0
 17 11  1  0
 12 13  1  0
 15 12  2  0
 14 13  1  0
 16 15  1  0
 17 16  1  0
 16 21  2  0
 17 18  2  0
 19 18  1  0
 19 20  2  0
 21 20  1  0
 21 22  1  0
 23 22  1  0
 24 23  2  0
 29 23  1  0
 25 24  1  0
 25 26  2  0
 27 26  1  0
 28 26  1  0
 28 29  2  0
 29 30  1  0
M  END

><pIC50 value against TTDR00538>
6.94923368876696

><pIC50 value against TTDS00007>
7.65757731917779

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    1.5792   -1.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250   -1.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2250    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.7208    0.0000 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  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10 16  1  0     0  0
 11 13  1  0     0  0
 12  5  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17  6  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 17  1  0     0  0
 21 24  2  0     0  0
 22  7  2  0     0  0
 23 22  1  0     0  0
 24 15  1  0     0  0
  5  4  1  0     0  0
 23 12  2  0     0  0
 20 19  2  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
6.87942606879415

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.3292   -5.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9125   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6208   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3375   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1333   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6208   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -4.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8458   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8333   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2333   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2333   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2208   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7 21  1  0     0  0
  8  6  1  0     0  0
  9 16  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 19  2  0     0  0
 16 24  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 32  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 33  2  0     0  0
 27 12  1  0     0  0
 28 12  2  0     0  0
 29  6  2  0     0  0
 30  9  1  0     0  0
 31 29  1  0     0  0
 32 35  2  0     0  0
 33 17  1  0     0  0
 34 27  2  0     0  0
 35 28  1  0     0  0
  5  4  1  0     0  0
 31 13  2  0     0  0
 32 34  1  0     0  0
 10 14  2  0     0  0
 11 15  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
7.76955107862173

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    5.2750   -2.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -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  2  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 16  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12  5  1  0     0  0
 13 19  1  0     0  0
 14 17  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  8  1  0     0  0
 18 31  1  0     0  0
 19 26  2  0     0  0
 20 25  1  0     0  0
 21 10  1  0     0  0
 22 10  2  0     0  0
 23  6  2  0     0  0
 24 23  1  0     0  0
 25 27  2  0     0  0
 26 15  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
  4  5  1  0     0  0
 12 24  2  0     0  0
 25 28  1  0     0  0
  8 13  2  0     0  0
  9 14  1  0     0  0
 18 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3500  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -14.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625  -14.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -14.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -15.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -13.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667  -13.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -16.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792  -13.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -13.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417  -13.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125  -13.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917  -14.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292  -13.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2667  -17.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667  -16.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -17.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  7 10  1  0     0  0
 14  6  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6375   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3250   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
 11 16  2  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14  8  1  0     0  0
 15 17  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  3  2  0     0  0
  7 10  1  0     0  0
 11 15  1  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.0268721464003

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.7417   -3.5708    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3250   -4.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4208   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4208   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6292   -2.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -4.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8708   -1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2625   -3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6333   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5583   -3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2083   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9792   -3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5667   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6917   -2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -2.9333    0.0000 N   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  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 28  1  0     0  0
  9 16  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 18  1  0     0  0
 14 17  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21  6  2  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 31  1  0     0  0
 27 24  2  0     0  0
 28 32  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  4  5  1  0     0  0
 12 22  2  0     0  0
 27 25  1  0     0  0
  9 13  2  0     0  0
 10 14  1  0     0  0
 35 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00007>
8.15490195998574

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4792  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9750  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0625  -14.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3667  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3292    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  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00007>
7

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.2167   -2.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 17  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 24  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20  7  2  0     0  0
 21 22  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 30  1  0     0  0
  4  5  1  0     0  0
 14 23  2  0     0  0
 25 27  2  0     0  0
  8 11  2  0     0  0
  6  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.85387196432176

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    5.5792   -2.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0917   -3.1375    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
    5.5792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125    0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 22  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 28  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
  4  5  1  0     0  0
 11 21  2  0     0  0
 26 24  2  0     0  0
  8 12  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00007>
8.22184874961636

$$$$

  CDK    9/16/09,9:58

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.4896   -7.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -9.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -7.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -8.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -7.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -8.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -7.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -6.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -6.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -6.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -6.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -4.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -3.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
6.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.6542   -2.1250    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.2042    0.0000 C   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
    7.1542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 22  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27 31  1  0     0  0
 28 32  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
  4  5  1  0     0  0
 11 21  2  0     0  0
 26 24  2  0     0  0
  8 12  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    2.3667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2083   -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  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 18  2  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
  5  3  2  0     0  0
  7 15  1  0     0  0
 13 10  2  0     0  0
 25 24  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.39794000867204

><pIC50 value against TTDS00007>
7.74472749489669

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -0.0792    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
   -3.5958   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.8792    0.0000 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  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 21  1  0     0  0
 14 19  2  0     0  0
 15  9  2  0     0  0
 16 24  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 10  1  0     0  0
 20 16  2  0     0  0
 21 25  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 32  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 31  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 29  1  0     0  0
 32 33  1  0     0  0
 33 28  1  0     0  0
  5  3  2  0     0  0
  7 15  1  0     0  0
 10 13  2  0     0  0
 29 26  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -7.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.77262755771036

><pIC50 value against TTDS00007>
7.15864052954515

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    3.8583   -5.0250    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4417   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8583   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1458   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1458   -4.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125   -4.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9917   -3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6583   -2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7333   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1458   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7583   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3708   -4.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6708   -4.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3583   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3833   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.9542    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
    1.6750   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2583   -4.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3250   -5.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8042   -4.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8667   -3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -5.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9292   -4.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7875   -3.4462    0.0000 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  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 28  1  0     0  0
  9 16  1  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13 18  1  0     0  0
 14 17  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
 18 23  2  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21  6  2  0     0  0
 22 21  1  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 31  1  0     0  0
 27 24  2  0     0  0
 28 32  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  4  5  1  0     0  0
 12 22  2  0     0  0
 27 25  1  0     0  0
  9 13  2  0     0  0
 10 14  1  0     0  0
 35 34  1  0     0  0
 14 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.3667   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -3.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -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  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 18  2  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19 23  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 25  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 28  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
  5  3  2  0     0  0
  7 15  1  0     0  0
 24 27  2  0     0  0
 13 10  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00007>
7.65757731917779

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00007>
5

$$$$

  SciTegic07221113202D

 33 35  0  0  0  0            999 V2000
    8.9085   -7.8773    0.0000 C   0  0
    9.6245   -7.4590    0.0000 C   0  0
    8.9085   -8.7022    0.0000 C   0  0
    9.6131   -6.6341    0.0000 N   0  0
    8.1980   -7.4648    0.0000 C   0  0
   10.3350   -7.8601    0.0000 N   0  0
    8.1980   -9.1147    0.0000 C   0  0
   10.3292   -6.2102    0.0000 C   0  0
    7.4820   -7.8773    0.0000 C   0  0
    7.4820   -8.7022    0.0000 C   0  0
   10.3120   -5.3852    0.0000 C   0  0
    5.3336  -11.5838    0.0000 N   0  0
    9.6303   -9.1147    0.0000 N   0  0
    3.9072  -12.3974    0.0000 N   0  0
   11.0224   -4.9727    0.0000 C   0  0
   10.3464   -8.6965    0.0000 C   0  0
   11.0396   -6.6226    0.0000 C   0  0
   11.7443   -5.3794    0.0000 C   0  0
    3.9186  -11.5724    0.0000 C   0  0
    4.6232  -12.8213    0.0000 C   0  0
    4.6290  -11.1713    0.0000 C   0  0
    5.3451  -12.4088    0.0000 C   0  0
    9.5902   -4.9899    0.0000 F   0  0
   11.7443   -6.1930    0.0000 C   0  0
    6.7716   -9.1147    0.0000 O   0  0
    6.7716   -7.4648    0.0000 O   0  0
   12.4489   -4.9555    0.0000 Cl  0  0
    6.0555  -11.1771    0.0000 C   0  0
    6.0555  -10.3522    0.0000 C   0  0
    3.1853  -12.8098    0.0000 C   0  0
    6.7716   -9.9397    0.0000 C   0  0
    6.0555   -7.8773    0.0000 C   0  0
    2.2688   -8.6330    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8  4  1  0
  9  5  1  0
 10  9  2  0
 11  8  1  0
 12 28  1  0
 13  3  1  0
 14 20  1  0
 15 11  2  0
 16 13  2  0
 17  8  2  0
 18 24  2  0
 19 21  1  0
 20 22  1  0
 21 12  1  0
 22 12  1  0
 23 11  1  0
 24 17  1  0
 25 10  1  0
 26  9  1  0
 27 18  1  0
 28 29  1  0
 29 31  1  0
 30 14  1  0
 31 25  1  0
 32 26  1  0
  7 10  1  0
 16  6  1  0
 18 15  1  0
 19 14  1  0
M  END

><pIC50 value against TTDR00538>
7.1249387366083

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Cl  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
7.09691001300806

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -2.0141  -26.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0153  -26.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3004  -27.3924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3022  -25.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5867  -26.1484    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5859  -26.9754    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1294  -27.3863    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8445  -26.9716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8397  -26.1415    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1237  -25.7343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1194  -24.9092    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5492  -25.7239    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2613  -25.3071    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8317  -24.4929    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6540  -24.4894    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2377  -23.7770    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2324  -22.9520    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9495  -22.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9446  -21.7095    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2268  -21.3007    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5126  -21.7224    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5211  -22.5452    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7301  -27.3915    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4443  -26.9784    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4443  -26.1536    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1543  -25.7407    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708  -26.1491    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8682  -26.9751    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1596  -27.3927    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5849  -25.7358    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7287  -25.7397    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7289  -24.9146    0.0000 C   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
  5  6  1  0     0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 27 30  1  0     0  0
 15 14  1  0     0  0
  1 31  1  0     0  0
 16 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.44369749923271

><pIC50 value against TTDS00007>
5.82390874094432

$$$$

  CDK    9/16/09,9:58

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7062  -14.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074  -15.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081  -15.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062  -14.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222  -14.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271  -15.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153  -15.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074  -14.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933  -15.0179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097  -14.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416  -14.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038  -13.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125  -12.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150  -12.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264  -13.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427  -12.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416  -12.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571  -11.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719  -12.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668  -12.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507  -13.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888  -11.7414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
5.40011692792631

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.9042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0792   -2.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0000   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.2667    0.0000 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  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 22  1  0     0  0
 16 17  1  0     0  0
 17 24  1  0     0  0
 18 23  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 15  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
 26  8  1  0     0  0
 27 29  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  6  2  0     0  0
 10 20  1  0     0  0
  9 19  1  0     0  0
 34 33  2  0     0  0
 15 17  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.0268721464003

><pIC50 value against TTDS00007>
5.04575749056067

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.8308  -18.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320  -19.4590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1170  -19.8719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1188  -18.2187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4035  -18.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4027  -19.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3127  -19.8658    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0278  -19.4510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0231  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3071  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3027  -17.3886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7327  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447  -17.7864    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0151  -16.9723    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8374  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4212  -16.2564    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4158  -15.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1330  -15.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1280  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4102  -13.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6960  -14.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7045  -15.0245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5455  -18.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5457  -17.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5469  -19.8709    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2611  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750  -19.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6895  -19.4572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4042  -19.8695    0.0000 C   0  0  0  0  0  0           0  0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.27736607746619

><pIC50 value against TTDS00007>
5.53760200210104

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.9681   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9693   -2.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2544   -3.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2562   -1.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -2.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5401   -2.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8248   -3.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1098   -2.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1145   -2.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8304   -1.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8348   -0.9072    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4050   -1.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3069   -1.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1225   -0.4909    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3003   -0.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7165    0.2249    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7219    1.0499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0048    1.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0098    2.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7275    2.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4416    2.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6827   -1.7376    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6829   -0.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6841   -3.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3982   -2.9762    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.61978875828839

><pIC50 value against TTDS00007>
5.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00007>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -1.3315    3.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    0.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  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
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.13667713987954

><pIC50 value against TTDS00007>
6.74472749489669

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    3.3917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -4.4917    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  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7 13  1  0     0  0
  8 16  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13 19  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 21 11  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
  5  3  2  0     0  0
  9 15  1  0     0  0
  8 13  2  0     0  0
 25 26  1  0     0  0
  7 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.6625   -1.9125    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.4542    0.0000 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  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 17  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 22  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 30  1  0     0  0
 26 23  1  0     0  0
 27  9  1  0     0  0
 28 32  1  0     0  0
 29 33  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
  4  5  1  0     0  0
 14 21  2  0     0  0
 26 24  2  0     0  0
  8 11  2  0     0  0
  6  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.18243463044022

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    5.6667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3917   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1000   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7 17  2  0     0  0
  8  4  2  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14 12  2  0     0  0
 15 10  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  3  2  0     0  0
  8 14  1  0     0  0
  9 13  2  0     0  0
 25 24  2  0     0  0
 11  7  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.79588001734407

><pIC50 value against TTDS00007>
6.20760831050175

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 26  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 28  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 13 18  1  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.23679669962923

><pIC50 value against TTDS00007>
7.14026143380285

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   22.2376   -8.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2364   -9.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9512  -10.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9494   -8.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6649   -8.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6657   -9.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3810  -10.1140    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0961   -9.6991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0913   -8.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3753   -8.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3710   -7.6369    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8008   -8.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5129   -8.0346    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0833   -7.2206    0.0000 C   0  0  2  0  0  0           0  0  0
   25.9056   -7.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4893   -6.5047    0.0000 C   0  0  1  0  0  0           0  0  0
   25.4840   -5.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   26.2010   -5.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1961   -4.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4784   -4.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7642   -4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7727   -5.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5229   -8.4674    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5227   -7.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5215  -10.1191    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8074   -9.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0925  -10.1180    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3783   -9.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6634  -10.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9528   -9.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2384  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2373  -10.9401    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9565  -11.3531    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6679  -10.9393    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.7619538968712

><pIC50 value against TTDS00007>
5.72124639904717

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    0.9042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3333   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -0.2542    0.0000 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  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13 14  1  0     0  0
 14 24  1  0     0  0
 15 21  2  0     0  0
 16 11  2  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20 19  2  0     0  0
 21 12  1  0     0  0
 22 18  2  0     0  0
 23 17  2  0     0  0
 24 27  2  0     0  0
 25  7  1  0     0  0
 26 28  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  3  6  2  0     0  0
 22 23  1  0     0  0
  9 16  1  0     0  0
 34 33  2  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
7.36653154442041

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 25  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 29  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 17  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.0042   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9125   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6208   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2333   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -5.2708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3375   -3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6208   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1333   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2333   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.0458    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -4.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8458   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0875   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3292   -4.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -4.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8333   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -5.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7958   -5.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2208   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -5.2708    0.0000 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  1  2  0     0  0
  7  4  2  0     0  0
  8 23  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13 15  1  0     0  0
 14  3  1  0     0  0
 15 28  1  0     0  0
 16 21  2  0     0  0
 17 11  2  0     0  0
 18 26  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 12  1  0     0  0
 22 10  2  0     0  0
 23 32  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 33  2  0     0  0
 29 14  1  0     0  0
 30 14  2  0     0  0
 31 10  1  0     0  0
 32 35  2  0     0  0
 33 19  1  0     0  0
 34 29  2  0     0  0
 35 30  1  0     0  0
  5  3  2  0     0  0
  7 17  1  0     0  0
 32 34  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 18 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.15490195998574

><pIC50 value against TTDS00007>
8.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
    3.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -1.9292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5792   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -0.0792    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
    5.2875   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 14  1  0     0  0
 14 23  1  0     0  0
 15 20  2  0     0  0
 16 11  2  0     0  0
 17  9  1  0     0  0
 18 17  2  0     0  0
 19  7  2  0     0  0
 20 12  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
  5  3  2  0     0  0
  8 16  1  0     0  0
 22 21  2  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
7.25963731050576

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.9542  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -15.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917  -16.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -16.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750  -14.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -16.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375  -18.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -16.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -16.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042  -15.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417  -17.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -13.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -15.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375  -13.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792  -17.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 23  2  0     0  0
 19 28  1  0     0  0
 20 27  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
  8  7  1  0     0  0
 15  6  1  0     0  0
 14 18  1  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  CDK    9/16/09,9:45

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.8754   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -3.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214   -3.6179    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -5.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698   -4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -5.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -5.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9630   -5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772   -5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2022   -5.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -6.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117   -6.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6063   -5.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8465   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6721   -5.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0813   -5.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6589   -4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -6.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -4.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 30  2  0  0  0  0 
 10 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 20  2  0  0  0  0 
 30 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 10 29  2  0  0  0  0 
 29 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11  9  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  2  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.32790214206428

><pIC50 value against TTDS00007>
5.10790539730952

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   11.4819  -10.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807  -11.1315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1956  -11.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1938   -9.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9091  -10.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9099  -11.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6252  -11.5383    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3402  -11.1235    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3355  -10.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6196   -9.8863    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6152   -9.0614    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0450   -9.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7569   -9.4591    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3275   -8.6451    0.0000 C   0  0  2  0  0  0           0  0  0
   15.1497   -8.6415    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7335   -7.9293    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7281   -7.1043    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4452   -6.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4402   -5.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7225   -5.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0084   -5.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0169   -6.6976    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7673   -9.8918    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7671   -9.0668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0526   -8.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7659  -11.5434    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0518  -11.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0524   -7.8295    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.4168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807   -7.8321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1946   -7.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1948   -6.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4752   -6.1820    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7643   -6.5964    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.16749108729376

><pIC50 value against TTDS00007>
5.76700388960785

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.46852108295775

><pIC50 value against TTDS00007>
5.53760200210104

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.4500   -1.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9625   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1000    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792    1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1375   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8875    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.0917    0.0000 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  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 16  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 19  1  0     0  0
 13 17  2  0     0  0
 14 23  1  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17  8  1  0     0  0
 18 14  2  0     0  0
 19 25  2  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22  6  2  0     0  0
 23 32  1  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 20  1  0     0  0
 27 21  2  0     0  0
 28 31  1  0     0  0
 29 27  1  0     0  0
 30 14  1  0     0  0
 31 29  1  0     0  0
 32 33  1  0     0  0
 33 28  1  0     0  0
  5  4  1  0     0  0
 24 11  2  0     0  0
 29 26  2  0     0  0
  8 12  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.69897000433602

><pIC50 value against TTDS00007>
7.61978875828839

$$$$

  CDK    9/16/09,9:58

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.7574  -14.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562  -15.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712  -15.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694  -14.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847  -14.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896  -15.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772  -15.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693  -14.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4547  -15.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705  -15.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6021  -14.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117  -13.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -13.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669  -13.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511  -13.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486  -12.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379  -13.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222  -13.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233  -12.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083  -11.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941  -12.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147  -13.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770  -11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586  -11.4674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664  -12.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916  -11.1692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 24 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
5.40011692792631

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDR00538>
6.1331221856625

><pIC50 value against TTDS00007>
8.2839966563652

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.30102999566398

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.5875   -2.5792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.8292    0.0000 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  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 25  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 22  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 31  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 29  1  0     0  0
  4  5  1  0     0  0
 11 23  2  0     0  0
 24 27  2  0     0  0
  8 12  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.52287874528034

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
5

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.7750    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.7500    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  3  1  0     0  0
  6 16  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  2  2  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23  9  2  0     0  0
 24 19  1  0     0  0
 25 21  2  0     0  0
  6 14  1  0     0  0
 18 11  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.86646109162978

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  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 TTDR00538>
7.09691001300806

><pIC50 value against TTDS00007>
6.03621217265444

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    7.1875   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6167   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6250   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -4.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.0625    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  2  0     0  0
  5  3  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 17  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 22  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 31  1  0     0  0
 26 23  1  0     0  0
 27 30  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
  4  5  1  0     0  0
 14 21  2  0     0  0
 26 24  2  0     0  0
  8 11  2  0     0  0
  6  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30102999566398

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5417  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -14.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -15.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -15.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -16.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -14.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -16.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792  -13.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417  -18.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875  -15.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -14.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -13.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375  -13.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042  -14.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875  -15.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167  -13.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4667  -17.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -17.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -17.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792  -18.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -15.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917  -18.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083  -18.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 19  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 17 13  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
8.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3852   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0126   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0564   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.42021640338319

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715082D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    4.9292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.2542    0.0000 N   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
    6.3625   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.4292    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  6  1  0     0  0
  6  1  2  0     0  0
  7 12  1  0     0  0
  8 17  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12 19  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 10  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
  5  3  2  0     0  0
  9 15  1  0     0  0
  8 12  2  0     0  0
 25 26  1  0     0  0
  7 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
6.85387196432176

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   18.8755  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8743  -27.2509    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5892  -27.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5874  -26.0106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3028  -26.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3036  -27.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0190  -27.6578    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7341  -27.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7293  -26.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0133  -26.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0090  -25.1805    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4389  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1509  -25.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7213  -24.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5437  -24.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1273  -24.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   22.1220  -23.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8391  -22.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8342  -21.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1164  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4023  -21.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4108  -22.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1629  -26.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1640  -25.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4503  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7349  -25.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7377  -26.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4521  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0196  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0183  -23.9490    0.0000 N   0  0  0  0  0  0           0  0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.39794000867204

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.7750  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -12.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875  -11.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -12.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -13.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -13.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -15.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -13.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625  -14.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -10.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542  -10.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167  -14.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -11.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167  -12.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917  -14.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1792  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292  -15.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18 16  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 11  9  1  0     0  0
 18  7  1  0     0  0
 15 13  2  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.15490195998574

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 19 22  0     0  0            999 V2000
    4.1125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -5.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 16  1  0     0  0
  8 12  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 14  2  0     0  0
 12 18  1  0     0  0
 13 17  2  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  7  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 11  6  1  0     0  0
 10  9  2  0     0  0
  7 12  2  0     0  0
  8 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.22184874961636

><pIC50 value against TTDS00007>
5.85078088734462

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.6917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  2  0     0  0
 22  4  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 29  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 13  7  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.25963731050576

><pIC50 value against TTDS00007>
7.33724216831843

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.1792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6250   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3125    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8625   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0375   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19 25  1  0     0  0
 20 19  1  0     0  0
 21 24  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 16  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 30  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
  5  3  2  0     0  0
  7 15  1  0     0  0
 26 27  2  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

  CDK    9/16/09,9:51

 46 51  0  0  0  0  0  0  0  0999 V2000
   11.9806   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4098   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1257   -2.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2512    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8163    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9586    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3777    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553    3.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8109    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5129    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586    1.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 21 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 38  1  0  0  0  0 
 13 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
 15 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 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 
 41 46  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDS00007>
7.34678748622466

$$$$

          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 TTDR00538>
7.30980391997149

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    5.8667   -1.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3667   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3667   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -0.9375    0.0000 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  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 18  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15  5  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 18 26  2  0     0  0
 19 33  1  0     0  0
 20 25  1  0     0  0
 21 13  1  0     0  0
 22 13  2  0     0  0
 23  7  2  0     0  0
 24 23  1  0     0  0
 25 27  2  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31  9  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  4  5  1  0     0  0
 15 24  2  0     0  0
 25 28  1  0     0  0
  8 11  2  0     0  0
  6  9  1  0     0  0
 19 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.90308998699194

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4792  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8792  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625  -14.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9625    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  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.4667   -2.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.3667    0.0000 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  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 17  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
 17 22  2  0     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27  9  1  0     0  0
 28 31  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
  4  5  1  0     0  0
 14 21  2  0     0  0
 26 24  2  0     0  0
  8 11  2  0     0  0
  6  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.5417  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667  -14.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1542  -14.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5417  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542  -13.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0500  -10.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -11.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417  -14.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625  -12.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6000   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0292   -9.3250    0.0000 F   0  0  0  0  0  0           0  0  0
   11.9792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792  -11.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1167   -9.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.9792  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667  -11.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 10 14  1  0     0  0
 19  9  1  0     0  0
 18 22  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.30102999566398

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    1.9042   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -5.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0375   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -6.4792    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  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 17  1  0     0  0
 12 13  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18 11  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 16  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
  3  6  2  0     0  0
  8 15  1  0     0  0
 27 26  2  0     0  0
 13 11  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00007>
6.11350927482752

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4667  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5042  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417  -14.8292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9625    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  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.52287874528034

><pIC50 value against TTDS00007>
7

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    6.1414   -6.3985    0.0000 C   0  0
    6.8578   -5.9852    0.0000 N   0  0
    6.8550   -5.1547    0.0000 N   0  0
    6.1396   -4.7455    0.0000 C   0  0
    5.4266   -5.9857    0.0000 C   0  0
    5.4289   -5.1601    0.0000 C   0  0
    4.7162   -4.7471    0.0000 C   0  0
    4.0007   -5.1586    0.0000 C   0  0
    4.0024   -5.9873    0.0000 C   0  0
    4.7157   -6.3965    0.0000 C   0  0
    6.1361   -3.9205    0.0000 N   0  0
    6.8488   -3.5050    0.0000 C   0  0
    7.5645   -3.9159    0.0000 C   0  0
    8.2767   -3.5010    0.0000 C   0  0
    8.2736   -2.6751    0.0000 C   0  0
    7.5523   -2.2659    0.0000 C   0  0
    6.8431   -2.6831    0.0000 C   0  0
    8.9857   -2.2586    0.0000 Cl  0  0
    6.1412   -7.2235    0.0000 C   0  0
    6.8556   -7.6362    0.0000 C   0  0
    6.8512   -8.4594    0.0000 C   0  0
    7.5647   -8.8720    0.0000 C   0  0
    8.2803   -8.4596    0.0000 N   0  0
    8.2778   -7.6304    0.0000 C   0  0
    7.5637   -7.2215    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
  1 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  4 11  1  0
 23 24  1  0
  5  1  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDR00538>
6.3394190875727

><pIC50 value against TTDS00007>
7.26760624017703

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -5.0625    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  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 28  1  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 11  2  0     0  0
 16 13  2  0     0  0
 17  8  2  0     0  0
 18 25  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 14  1  0     0  0
 31 26  1  0     0  0
  7 10  1  0     0  0
 16  6  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00007>
7

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.3000   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000  -11.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3625   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -7.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2167  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  CDK    9/16/09,9:58

 24 27  0  0  0  0  0  0  0  0999 V2000
   16.2309  -13.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2298  -14.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9453  -15.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9435  -13.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6596  -13.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6644  -14.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4527  -14.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4449  -13.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9306  -14.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472  -14.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0791  -13.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882  -12.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7734  -12.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9410  -12.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2246  -12.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2222  -11.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -12.6037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7943  -12.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7954  -11.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799  -10.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3649  -11.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702  -12.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481  -10.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
6.19997064075587

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.6000  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125  -13.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -14.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292  -13.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -12.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -15.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000  -17.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292  -12.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500  -13.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -12.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -12.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6625  -13.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417  -14.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250  -14.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 14  3  0     0  0
 10  5  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 26  1  0     0  0
 16 12  2  0     0  0
 17 13  2  0     0  0
 18  8  2  0     0  0
 19 23  2  0     0  0
 20 21  2  0     0  0
 21 29  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 11  7  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.3375  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -13.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750  -14.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -15.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -15.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542  -12.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -16.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3792  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667  -12.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250  -16.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292  -17.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -12.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3917  -12.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -14.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417  -15.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625  -14.3750    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  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20 12  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 16 21  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00007>
7.18708664335714

$$$$

  CDK    9/16/09,9:58

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.4991   -7.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -8.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127   -9.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264   -7.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -8.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187   -9.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109   -7.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -8.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0121   -8.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -7.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533   -6.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -6.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -6.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903   -5.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -6.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -5.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -5.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -6.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -3.4294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -4.2513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -4.2601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8  5  2  0  0  0  0 
 15 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 24 27  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDS00007>
6.60032627851896

$$$$

  SciTegic07221113202D

 32 34  0  0  0  0            999 V2000
    2.2688   -8.6330    0.0000 Cl  0  0
    7.4439   -7.8291    0.0000 C   0  0
    8.1544   -7.4052    0.0000 C   0  0
    7.4439   -8.6541    0.0000 C   0  0
    8.1486   -6.5802    0.0000 N   0  0
    6.7278   -7.4166    0.0000 C   0  0
    8.8705   -7.8177    0.0000 N   0  0
    6.7278   -9.0666    0.0000 C   0  0
    8.8591   -6.1677    0.0000 C   0  0
    6.0173   -7.8291    0.0000 C   0  0
    6.0173   -8.6541    0.0000 C   0  0
    8.8419   -5.3427    0.0000 C   0  0
    8.1544   -9.0666    0.0000 N   0  0
    9.5466   -4.9302    0.0000 C   0  0
    3.8689  -12.3552    0.0000 N   0  0
    8.8762   -8.6427    0.0000 C   0  0
    9.5752   -6.5802    0.0000 C   0  0
    4.5794  -11.1291    0.0000 C   0  0
    4.5794  -10.3041    0.0000 C   0  0
   10.2684   -5.3255    0.0000 C   0  0
    8.1200   -4.9416    0.0000 F   0  0
    5.3012   -9.0666    0.0000 O   0  0
   10.2798   -6.1505    0.0000 C   0  0
    5.3012   -7.4224    0.0000 O   0  0
    3.8689  -11.5302    0.0000 C   0  0
   10.9845   -4.9130    0.0000 Cl  0  0
    3.1986  -12.8364    0.0000 C   0  0
    4.5278  -12.8479    0.0000 C   0  0
    5.3012   -9.8916    0.0000 C   0  0
    4.5908   -7.8349    0.0000 C   0  0
    4.2700  -13.6271    0.0000 C   0  0
    3.4622  -13.6385    0.0000 C   0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6  2  2  0
  7  3  2  0
  8  4  2  0
  9  5  1  0
 10  6  1  0
 11 10  2  0
 12  9  1  0
 13  4  1  0
 14 12  2  0
 15 25  1  0
 16 13  2  0
 17  9  2  0
 18 19  2  0
 19 29  1  0
 20 23  2  0
 21 12  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 18  1  0
 26 20  1  0
 27 15  1  0
 28 15  1  0
 29 22  1  0
 30 24  1  0
 31 28  1  0
 32 27  1  0
  8 11  1  0
 16  7  1  0
 14 20  1  0
 32 31  1  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.0250  -15.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -14.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625  -15.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -14.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417  -13.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -16.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542  -13.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -18.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -19.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -13.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667  -16.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0875  -14.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -15.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875  -18.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -19.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042  -13.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4667  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -19.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 30  1  0     0  0
 16 15  1  0     0  0
 17 29  2  0     0  0
 18  8  2  0     0  0
 19 22  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 19  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00007>
7

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    6.2356    3.1342    0.0000 O   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2047   -5.2560    0.0000 C   0  0
   -6.5036   -6.0062    0.0000 C   0  0
   -7.8028   -5.2564    0.0000 N   0  0
   -8.8419   -5.8566    0.0000 C   0  0
   -7.8030   -3.7564    0.0000 C   0  0
   -6.5041   -3.0062    0.0000 C   0  0
    9.0059   -0.0027    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDS00007>
7.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4667  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417  -14.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3542  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3292    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  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.39794000867204

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.7125   -3.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2250   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3625   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 15  1  0     0  0
  9 12  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 22  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 30  1  0     0  0
 26 23  1  0     0  0
 27 29  1  0     0  0
 28 31  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
  4  5  1  0     0  0
 11 21  2  0     0  0
 26 24  2  0     0  0
  8 12  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDR00538>
8.04575749056067

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

          11280715082D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    5.5500   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -1.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2625   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4125    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 18  2  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
  5  3  2  0     0  0
  7 15  1  0     0  0
 13 10  2  0     0  0
 25 24  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
9

><pIC50 value against TTDS00007>
7.2518119729938

$$$$
