
          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 TTDC00024>
7.23657200643706

$$$$

  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 TTDC00024>
5.69897000433602

$$$$

  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 TTDC00024>
5.67778070526608

$$$$

  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 TTDC00024>
5.74472749489669

$$$$

          11280715502D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   13.6684   -9.1420    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1543   -8.4744    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6666   -7.8111    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8831   -8.0676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8867   -8.8926    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0009   -7.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8186   -6.9668    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3063   -7.6300    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1282   -7.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6159   -8.2090    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2817   -8.9649    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4598   -9.0534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9721   -8.3860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1636   -7.6582    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1745   -9.3082    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4550   -8.8947    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7452   -9.3104    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0275   -8.9011    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0238   -8.0761    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7378   -7.6604    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4555   -8.0697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1636   -6.8332    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1745  -10.1332    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5132   -6.3878    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8474   -5.6360    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6954   -6.4762    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2077   -5.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1529   -6.2109    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6662   -5.5447    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9999   -4.7901    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5132   -4.1261    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8457   -3.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6931   -4.2157    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2055   -3.5502    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3581   -2.7056    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  2 13  2  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 14 21  1  0     0  0
 16 21  2  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
 14 22  2  0     0  0
 15 23  2  0     0  0
  6 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  7 28  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
  3  4  1  0     0  0
 31 32  1  0     0  0
  4  5  2  0     0  0
 31 33  1  0     0  0
  1  5  1  0     0  0
 33 34  1  0     0  0
  6  7  1  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.29242982390206

><pIC50 value against TTDC00024>
5.05551732784983

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.4792   -6.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.6167   -5.6750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3417   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -9.7917    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11 20  2  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15 23  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 27  1  0     0  0
 27 17  2  0     0  0
 28 16  1  0     0  0
 29 24  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 26 28  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.88605664769316

><pIC50 value against TTDC00024>
6.26760624017703

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6833   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -7.7792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 14  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 22 20  1  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.10790539730952

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

  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 TTDC00024>
5.44369749923271

$$$$

  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 TTDC00024>
5.92081875395237

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.9594   -0.9582    0.0000 C   0  0
   -3.9605   -1.7855    0.0000 C   0  0
   -3.2458   -2.1983    0.0000 C   0  0
   -2.5294   -1.7850    0.0000 C   0  0
   -2.5322   -0.9546    0.0000 C   0  0
   -3.2476   -0.5454    0.0000 C   0  0
   -1.8143   -2.1964    0.0000 N   0  0
   -1.1006   -1.7827    0.0000 C   0  0
   -0.3890   -2.1946    0.0000 N   0  0
   -0.3966   -0.5446    0.0000 C   0  0
   -1.1069   -0.9599    0.0000 N   0  0
    0.3235   -0.9558    0.0000 C   0  0
    0.3224   -1.7813    0.0000 C   0  0
    1.0356   -2.1932    0.0000 N   0  0
    1.7503   -1.7807    0.0000 C   0  0
    1.7474   -0.9521    0.0000 C   0  0
    1.0337   -0.5439    0.0000 C   0  0
    1.0354   -3.0181    0.0000 C   0  0
    2.4655   -2.1921    0.0000 O   0  0
    2.4553   -0.5382    0.0000 C   0  0
    3.1716   -0.9497    0.0000 C   0  0
    3.8839   -0.5351    0.0000 C   0  0
    3.8811    0.2907    0.0000 C   0  0
    3.1602    0.7001    0.0000 C   0  0
    2.4508    0.2833    0.0000 C   0  0
    1.7337    0.6910    0.0000 Cl  0  0
    3.1739   -1.7746    0.0000 Cl  0  0
   -4.6752   -2.1974    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDC00024>
6.74472749489669

$$$$

          11280714582D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    9.2667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1750   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6625   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0667   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -1.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2667    1.5083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.0667   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -6.8167    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13 28  1  0     0  0
 14 22  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 15  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 14  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 27  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  9 10  1  0     0  0
 31 33  1  0     0  0
 11 12  2  0     0  0
 39 38  1  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.05551732784983

><pIC50 value against TTDC00024>
7.53760200210104

$$$$

          11280715022D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    5.1875   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5875   -4.4542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1917   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -2.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23  9  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 26  1  0     0  0
 34 25  2  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  1  0     0  0
 38 27  2  0     0  0
 39 36  1  0     0  0
 40 37  2  0     0  0
 12 10  2  0     0  0
 32 34  1  0     0  0
 11  9  1  0     0  0
 33 31  2  0     0  0
 38 40  1  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDC00024>
5.34678748622466

$$$$

          11280715182D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    7.3792   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0917   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.2417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.6667    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.1249387366083

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

          11280714582D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4792   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.2792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.86966623150499

><pIC50 value against TTDC00024>
5.70553377383841

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  8  5  1  0     0  0
 22 20  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.21467016498923

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDC00024>
6.0301183562535

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.3431   -7.2416    0.0000 C   0  0
   -3.3443   -8.0690    0.0000 C   0  0
   -2.6294   -8.4819    0.0000 C   0  0
   -1.9130   -8.0685    0.0000 C   0  0
   -1.9159   -7.2380    0.0000 C   0  0
   -2.6312   -6.8289    0.0000 C   0  0
   -1.1979   -8.4799    0.0000 N   0  0
   -0.4841   -8.0663    0.0000 C   0  0
    0.2277   -8.4781    0.0000 N   0  0
    0.2200   -6.8281    0.0000 C   0  0
   -0.4903   -7.2434    0.0000 N   0  0
    0.9402   -7.2393    0.0000 C   0  0
    0.9391   -8.0648    0.0000 C   0  0
    1.6524   -8.4768    0.0000 N   0  0
    2.3672   -8.0643    0.0000 C   0  0
    2.3643   -7.2356    0.0000 C   0  0
    1.6504   -6.8274    0.0000 C   0  0
    1.6522   -9.3018    0.0000 C   0  0
    3.0823   -8.4756    0.0000 O   0  0
    3.0722   -6.8216    0.0000 C   0  0
    3.7885   -7.2331    0.0000 C   0  0
    4.5009   -6.8186    0.0000 C   0  0
    4.4982   -5.9927    0.0000 C   0  0
    3.7771   -5.5831    0.0000 C   0  0
    3.0677   -6.0000    0.0000 C   0  0
    2.3505   -5.5922    0.0000 Cl  0  0
    3.7908   -8.0581    0.0000 Cl  0  0
   -4.0577   -6.8293    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDR00538>
6.31875876262441

><pIC50 value against TTDC00024>
6.04095860767891

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.0858  -26.7170    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4001  -26.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0876  -25.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8711  -25.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8674  -26.4676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2467  -24.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0645  -24.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5521  -25.2050    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3741  -25.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8618  -25.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5275  -26.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7056  -26.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2179  -25.9610    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -25.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5796  -26.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2991  -26.4697    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0090  -26.8854    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7267  -26.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7304  -25.6511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0163  -25.2354    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2986  -25.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -24.4082    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5796  -27.7082    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2410  -23.9628    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0932  -23.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0588  -24.0512    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5465  -23.3838    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3987  -23.7859    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9121  -23.1197    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2457  -22.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7591  -21.7011    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0933  -20.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6104  -20.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2088  -20.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5428  -21.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0576  -21.7937    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  2 13  2  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 14 21  1  0     0  0
 16 21  2  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
 14 22  2  0     0  0
 15 23  2  0     0  0
  6 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  7 28  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.55284196865778

><pIC50 value against TTDC00024>
5.14874165128093

$$$$

          11280714442D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    7.0167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -0.8542    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  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13  8  2  0     0  0
 14  4  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 19 16  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.02227639471115

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.3292   -6.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -6.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.1750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4625   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9042   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -9.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 13  2  0     0  0
 11 12  1  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22  1  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 28 27  1  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.48148606012211

><pIC50 value against TTDC00024>
6.36653154442041

$$$$

          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 TTDC00024>
5.60205999132796

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.1375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -7.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -7.1667    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4375   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.8667    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  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 10  2  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  8  1  0     0  0
 11 13  2  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14  6  2  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 16  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  7  4  1  0     0  0
 25 24  1  0     0  0
 11  9  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2572748686953

><pIC50 value against TTDC00024>
5.43179827593301

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.8042  -11.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917  -11.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167  -11.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042  -10.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750  -10.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792  -10.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -10.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917  -12.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1875  -14.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083  -15.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542  -10.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292  -13.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792  -13.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7708  -11.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458  -15.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208  -15.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833  -14.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292  -11.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7792   -8.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4833  -13.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -8.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708  -12.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -14.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917  -14.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -13.5292    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 28  1  0     0  0
 15 22  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 25  1  0     0  0
 23 24  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 18  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 21  1  0     0  0
 35 20  1  0     0  0
 36 20  1  0     0  0
 37 20  1  0     0  0
 10  9  1  0     0  0
 31 33  1  0     0  0
 12 11  2  0     0  0
 15 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDC00024>
7.29242982390206

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   10.6917   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6000   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5000   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6000   -0.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.4000   -4.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2792  -10.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0792   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -8.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792  -11.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792  -10.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792  -12.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 31  1  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 29  2  0     0  0
 29 15  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.45593195564972

><pIC50 value against TTDC00024>
7.36653154442041

$$$$

          11280714582D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    9.6500   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292   -2.2500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2833   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4500   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -1.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.6500    1.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.4417   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3500   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5375   -8.5042    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 16  1  0     0  0
 13 33  1  0     0  0
 14 23  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 31  2  0     0  0
 29 21  1  0     0  0
 30 21  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 34  1  0     0  0
 34 40  1  0     0  0
 35 28  1  0     0  0
 36 14  1  0     0  0
 37 39  1  0     0  0
 38 17  1  0     0  0
 39 18  2  0     0  0
 40 20  1  0     0  0
 41 35  1  0     0  0
  9 10  1  0     0  0
 38 37  2  0     0  0
 11 12  2  0     0  0
 32 28  1  0     0  0
 22 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.14266750356873

><pIC50 value against TTDC00024>
7.13076828026902

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  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  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 10  2  0     0  0
 14  5  2  0     0  0
 15 12  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  2  6  1  0     0  0
 11  9  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDC00024>
6.13667713987954

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
7.69897000433602

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715182D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 24  2  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 25 26  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.04095860767891

><pIC50 value against TTDC00024>
6.72124639904717

$$$$

          11280715072D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    7.2625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -5.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8292   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4125   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 21  2  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19 29  1  0     0  0
 20 25  1  0     0  0
 21  9  1  0     0  0
 22  8  2  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 19  1  0     0  0
 28 19  1  0     0  0
 29 30  1  0     0  0
 30 36  1  0     0  0
 31 13  1  0     0  0
 32 12  1  0     0  0
 33 20  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 24  1  0     0  0
 37 23  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 10  9  2  0     0  0
 16 11  1  0     0  0
 15 17  2  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.15490195998574

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

  CDK    9/16/09,10:0

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.0319    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7438    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2515   -0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2436    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4940    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2999    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9152    1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6272    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6300    2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2119    3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9993    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1658    3.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0983    4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3171    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6030    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 12  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 
 14 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 15 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
  9 11  2  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.45842075605342

><pIC50 value against TTDC00024>
7

$$$$

  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 TTDC00024>
5.67778070526608

$$$$

  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 TTDC00024>
5.74472749489669

$$$$

          11280715182D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.6042   -3.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7500   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4625   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.7917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 24  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 15  2  0     0  0
 29 25  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 26 27  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDC00024>
6.38721614328026

$$$$

          11280715192D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458  -10.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0583   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -7.8042    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 29  1  0     0  0
 29 33  1  0     0  0
 30 31  1  0     0  0
 31 15  2  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 34  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 30 32  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.15490195998574

><pIC50 value against TTDC00024>
5.58502665202918

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.3504   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654   -2.3546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.1171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -3.5921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
 24  1  2  0  0  0  0
 24  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 27  1  0  0  0  0
 26  6  1  0  0  0  0
 24  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  8  2  0  0  0  0
 13  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 15 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 18  2  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 25 21  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 27 26  2  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.4089353929735

><pIC50 value against TTDC00024>
6.02965312376991

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   11.7695   -9.7716    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4885   -9.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4885   -8.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7695   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0550   -9.3591    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0550   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -8.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7713   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -9.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7703   -7.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4852   -6.8758    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1981   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1947   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4832   -6.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9138   -6.0547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9090   -6.8784    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6908   -7.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1790   -6.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6988   -5.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0068   -7.4825    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5589   -6.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1999   -7.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9463   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -8.2770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -8.5319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -9.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -9.6118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0055   -9.8419    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
  5  1  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
  7 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
  8 23  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  6  4  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.82390874094432

><pIC50 value against TTDC00024>
7.21467016498923

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.6250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -2.0125    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  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13  8  2  0     0  0
 14  4  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  9  2  0     0  0
 19 18  1  0     0  0
 20 12  1  0     0  0
 21 20  1  0     0  0
 22 10  2  0     0  0
 23 11  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 19 16  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDC00024>
5

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -0.4829   -2.7070    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2307   -2.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2223   -1.4582    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4959   -1.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2006   -2.2989    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2049   -1.4699    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9946   -1.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4785   -1.8910    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9876   -2.5591    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2550   -0.4359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7043    0.1800    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9625    0.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7714    1.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3211    0.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0598   -0.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6070   -0.8882    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4153   -0.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4134    1.5787    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8979    2.2253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3835    2.8703    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6849    3.6383    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1958    2.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    3.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9487   -2.6954    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6597   -2.2770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3751   -2.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0856   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.4430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3563   -1.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6487   -1.4567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3797   -3.5117    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7898   -1.0237    0.0000 F   0  0  0  0  0  0           0  0  0
  7 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8  9  1  0     0  0
 18 19  3  0     0  0
  9  5  2  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 20 23  1  0     0  0
  1  2  2  0     0  0
  2 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 14 15  2  0     0  0
 26 31  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2839966563652

><pIC50 value against TTDC00024>
5

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10 12  2  0     0  0
 11  8  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  4  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17 13  2  0     0  0
 18  1  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 24  2  0     0  0
 23 13  1  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 23  2  0     0  0
 29 28  1  0     0  0
  7  6  1  0     0  0
  8 10  1  0     0  0
 25 22  1  0     0  0
 26 29  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.18045606445813

><pIC50 value against TTDC00024>
5.49485002168009

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2250   -8.2250    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 27  2  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 23 26  2  0     0  0
 19 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.17392519729917

><pIC50 value against TTDC00024>
5.61978875828839

$$$$

          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 TTDC00024>
5.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.1375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -6.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750   -7.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -3.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5625   -5.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
  9  8  2  0     0  0
 22 21  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.86646109162978

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.6000  -11.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3125  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917  -10.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -10.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792  -11.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625  -10.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625  -10.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -11.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0292  -11.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292  -13.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000  -12.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -12.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -8.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7292  -10.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0292  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542  -13.3125    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 21  2  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 27  2  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 22 24  2  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.29242982390206

><pIC50 value against TTDC00024>
6.82390874094432

$$$$

          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 TTDC00024>
5.56863623584101

$$$$

          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 TTDC00024>
5.36653154442041

$$$$

  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 TTDC00024>
6.49485002168009

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.9792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -4.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5958   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542    0.5875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1292    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 10  9  1  0     0  0
 22 23  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.34678748622466

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

  CDK    9/16/09,9:20

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.0620    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    2.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  3  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  3  0  0  0  0 
 16 18  3  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDC00024>
5.30980391997149

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -5.0095   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -4.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -4.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -4.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  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
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.52287874528034

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.7000   -7.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4125   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -7.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8375   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8292   -7.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8500   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -10.0042    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 20 22  2  0     0  0
 28 26  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.69897000433602

><pIC50 value against TTDC00024>
6.67778070526608

$$$$

          11280715202D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458  -10.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0583   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -9.0417    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 29  1  0     0  0
 29 33  1  0     0  0
 30 31  1  0     0  0
 31 15  2  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 30 32  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.09691001300806

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

  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 TTDC00024>
8.74472749489669

$$$$

          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 TTDC00024>
5.67778070526608

$$$$

  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 TTDC00024>
5

$$$$

          11280714572D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    8.2125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -6.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0042   -7.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0125   -4.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2125   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8083   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -3.1250    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 32  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 30  1  0     0  0
  9 10  1  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.61978875828839

><pIC50 value against TTDC00024>
7.31875876262441

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.0515870342214

><pIC50 value against TTDC00024>
5.86966623150499

$$$$

          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 TTDC00024>
5.38721614328026

$$$$

          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 TTDC00024>
5.3767507096021

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
6.09691001300806

><pIC50 value against TTDC00024>
5.09691001300806

$$$$

          11280714572D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.9250   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -4.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -1.0167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -2.5875    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
  7  6  1  0     0  0
  9 10  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2518119729938

><pIC50 value against TTDC00024>
5.88605664769316

$$$$

          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 TTDC00024>
6.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.4250  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125  -11.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792  -11.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417  -11.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292  -12.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333  -11.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333  -10.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1125  -12.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500  -12.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458  -11.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -8.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8500  -11.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042  -13.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708  -14.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458  -12.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833  -15.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583  -15.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708  -14.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792  -14.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125  -14.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583  -13.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583  -12.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833  -16.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583  -16.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042  -14.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750  -14.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875  -15.2792    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 29  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 36  1  0     0  0
 10  9  1  0     0  0
 25 23  1  0     0  0
 12 11  2  0     0  0
 37 38  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280714582D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.9917   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8000   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -8.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.6875   -3.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -1.6792    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14 19  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18  1  1  0     0  0
 19 21  1  0     0  0
 20 12  1  0     0  0
 21 27  1  0     0  0
 22 16  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 30  1  0     0  0
 30 16  2  0     0  0
 31 15  1  0     0  0
  6  7  1  0     0  0
  9 10  2  0     0  0
 31 29  2  0     0  0
 28 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.65757731917779

><pIC50 value against TTDC00024>
7.21467016498923

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    4.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.51300311156818

><pIC50 value against TTDC00024>
5.91829272990265

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
7.08618614761628

><pIC50 value against TTDC00024>
7.21112488422458

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.42021640338319

><pIC50 value against TTDC00024>
6.24412514432751

$$$$

          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 TTDC00024>
7.33724216831843

$$$$

          11280714442D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.0167   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4375    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5917    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -0.0250    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  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13  8  2  0     0  0
 14  4  2  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 12  2  0     0  0
 18  9  2  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22 10  2  0     0  0
 23 11  2  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 21 16  2  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDC00024>
5

$$$$

          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 TTDC00024>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    5.2667   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -4.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417    0.7708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2667   -1.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2625   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -5.8292    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24 26  2  0     0  0
 25 15  2  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 10  9  1  0     0  0
 25 24  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.20760831050175

><pIC50 value against TTDC00024>
7.08618614761628

$$$$

          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 TTDC00024>
5.76955107862173

$$$$

  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 TTDC00024>
5.74472749489669

$$$$

          11280715192D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -6.9792    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 23  1  0     0  0
 17  1  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 14  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 27  1  0     0  0
 26 14  1  0     0  0
 27 15  2  0     0  0
 28 17  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 25 26  2  0     0  0
 24 16  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.30980391997149

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715182D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.8542   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    2.6958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542    1.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    1.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0000   -0.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.0167    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.67778070526608

><pIC50 value against TTDC00024>
6.49485002168009

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    1.9875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667    0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4125   -2.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0083   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -5.2542    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 29  1  0     0  0
 22 23  1  0     0  0
 23 15  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 25  1  0     0  0
  9  8  1  0     0  0
 24 22  2  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.89962945488244

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

          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 TTDC00024>
5.82390874094432

$$$$

          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 TTDC00024>
5.82390874094432

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.01547268665621

><pIC50 value against TTDC00024>
6.01772876696043

$$$$

          11280714582D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.3667   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -7.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -5.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2750   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.6500    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 25  1  0     0  0
 12 20  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 12  1  0     0  0
 28 29  2  0     0  0
 29 16  1  0     0  0
 30 15  2  0     0  0
 31 17  1  0     0  0
  7  6  1  0     0  0
 10  9  2  0     0  0
 30 28  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.06048074738138

><pIC50 value against TTDC00024>
6.45842075605342

$$$$

          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 TTDC00024>
5.09691001300806

$$$$

          11280715182D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    9.2292   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5167   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    0.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2167   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6625   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.6375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3750   -4.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2250   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.8917    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  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 13  1  0     0  0
 11 19  1  0     0  0
 12 25  1  0     0  0
 13  6  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 31  1  0     0  0
 26 11  1  0     0  0
 27 29  2  0     0  0
 28 15  2  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 33  1  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
  6  7  1  0     0  0
 10  9  2  0     0  0
 28 27  1  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.34678748622466

><pIC50 value against TTDC00024>
6.61978875828839

$$$$

          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 TTDC00024>
5.17392519729917

$$$$

          11280714442D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    1.3875   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792    0.4750    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  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 16 15  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.29242982390206

><pIC50 value against TTDC00024>
5

$$$$

  SciTegic01161211253D

 28 31  0  0  0  0            999 V2000
    8.0678  -24.8248    0.0000 C   0  0
    8.8928  -24.8248    0.0000 C   0  0
    7.6532  -25.5413    0.0000 O   0  0
    7.6532  -24.1125    0.0000 O   0  0
    9.3033  -24.1125    0.0000 O   0  0
   10.1284  -24.1125    0.0000 C   0  0
   10.5430  -23.3960    0.0000 C   0  0
   11.3680  -23.3960    0.0000 C   0  0
   11.7826  -24.1125    0.0000 C   0  0
   11.3680  -24.8248    0.0000 C   0  0
   10.5430  -24.8248    0.0000 C   0  0
   10.1284  -22.6795    0.0000 O   0  0
    9.3033  -22.6795    0.0000 C   0  0
   12.6077  -24.1125    0.0000 C   0  0
   13.0223  -24.8248    0.0000 N   0  0
   13.8474  -24.8248    0.0000 C   0  0
   14.2578  -24.1125    0.0000 C   0  0
   13.8474  -23.3960    0.0000 C   0  0
   13.0223  -23.3960    0.0000 N   0  0
   15.0640  -24.2798    0.0000 C   0  0
   15.1484  -25.1022    0.0000 C   0  0
   14.3936  -25.4424    0.0000 S   0  0
   15.7303  -23.8017    0.0000 C   0  0
   16.4852  -24.1335    0.0000 C   0  0
   16.5696  -24.9517    0.0000 C   0  0
   15.9033  -25.4424    0.0000 C   0  0
   14.2578  -22.6795    0.0000 O   0  0
   17.1486  -23.6500    0.0000 C   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  5  6  1  0
 12 13  1  0
  7 12  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 20 23  2  0
 16 22  1  0
 17 20  1  0
 18 27  2  0
  9 14  1  0
  2  5  1  0
 24 28  1  0
M  END

><pIC50 value against TTDR00538>
5.61978875828839

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

  SciTegic01161211253D

 33 37  0  0  0  0            999 V2000
    2.9125   -2.6042    0.0000 N   0  0
    3.6375   -2.1917    0.0000 C   0  0
    2.1958   -2.1917    0.0000 C   0  0
    3.6375   -1.3542    0.0000 N   0  0
    1.4833   -2.6000    0.0000 N   0  0
    2.2000   -1.3542    0.0000 C   0  0
    2.9125   -3.4292    0.0000 C   0  0  2  0  0  0
    0.7708   -2.1875    0.0000 C   0  0
    2.9125   -0.9375    0.0000 C   0  0
    0.7708   -1.3625    0.0000 N   0  0
    4.3500   -0.9500    0.0000 C   0  0
    4.3500   -2.6042    0.0000 O   0  0
    3.5833   -3.9167    0.0000 C   0  0
    1.4833   -0.9417    0.0000 C   0  0
    0.0500   -2.6000    0.0000 N   0  0
    2.2458   -3.9167    0.0000 C   0  0
    5.0625   -1.3667    0.0000 C   0  0
    4.3500   -0.1292    0.0000 C   0  0
    0.0500   -3.4250    0.0000 C   0  0
    3.3250   -4.7042    0.0000 C   0  0  1  0  0  0
    0.0500   -5.0750    0.0000 C   0  0
    5.7833   -0.1292    0.0000 C   0  0
    5.0625    0.2833    0.0000 C   0  0
    5.7750   -0.9542    0.0000 C   0  0
    2.5000   -4.7000    0.0000 C   0  0
    0.0500   -5.9000    0.0000 F   0  0
    0.7625   -3.8292    0.0000 C   0  0
   -0.6625   -3.8292    0.0000 C   0  0
   -0.6625   -4.6542    0.0000 C   0  0
    0.7708   -4.6542    0.0000 C   0  0
    3.8083   -5.3667    0.0000 O   0  0
    6.5000    0.2833    0.0000 O   0  0
    6.5000    1.1083    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  3  2  0
  7  1  1  1
  8  5  2  0
  9  6  1  0
 10 14  2  0
 11  4  1  0
 12  2  2  0
 13  7  1  0
 14  6  1  0
 15  8  1  0
 16  7  1  0
 17 11  2  0
 18 11  1  0
 19 15  1  0
 20 13  1  0
 21 29  1  0
 22 23  1  0
 23 18  2  0
 24 17  1  0
 25 16  1  0
 26 21  1  0
 27 19  2  0
 28 19  1  0
 29 28  2  0
 30 27  1  0
 20 31  1  6
 32 22  1  0
 33 32  1  0
 20 25  1  0
  9  4  1  0
 10  8  1  0
 22 24  2  0
 30 21  2  0
M  END

><pIC50 value against TTDR00538>
6.26360349772336

><pIC50 value against TTDC00024>
7.03621217265444

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.7000   -7.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4125   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -6.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -9.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -7.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8292   -7.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4375   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -8.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -8.3625    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 23  1  0     0  0
 16 15  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 24  2  0     0  0
 23 27  1  0     0  0
 24 14  1  0     0  0
 25 13  2  0     0  0
 26 17  1  0     0  0
 27 29  1  0     0  0
 28 26  1  0     0  0
 29 28  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6

><pIC50 value against TTDC00024>
6.23657200643706

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -9.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15  4  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 11  2  0     0  0
 21  1  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 30  2  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 17  2  0     0  0
 30 19  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 14 25  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.72124639904717

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715202D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8000   -9.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -9.4542    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16  8  2  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 17  2  0     0  0
 20 22  2  0     0  0
 21  1  1  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 28  2  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  2  0     0  0
 30 25  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 26 29  1  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDR00538>
6.60205999132796

><pIC50 value against TTDC00024>
6.34678748622466

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.2417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1875    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3333   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  9  2  0     0  0
 20  8  2  0     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 10  9  1  0     0  0
 16 11  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDR00538>
5.17522353752445

><pIC50 value against TTDC00024>
6.14874165128093

$$$$

  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 TTDC00024>
5.72124639904717

$$$$

          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 TTDC00024>
5.79588001734407

$$$$

  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 TTDC00024>
5.82390874094432

$$$$

          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 TTDC00024>
5.72124639904717

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.6500   -5.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -2.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2250   -8.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -9.0500    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 27  2  0     0  0
 25 15  2  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 23 26  2  0     0  0
 19 28  2  0     0  0
M  END

><pIC50 value against TTDR00538>
7.52287874528034

><pIC50 value against TTDC00024>
6.43179827593301

$$$$

          11280714582D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    9.2667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1750    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -1.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6625   -2.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1750    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -1.2042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.2667    1.9208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -5.8792    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  5  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 15  1  0     0  0
 13 28  1  0     0  0
 14 22  1  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20 10  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 35  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 33 18  2  0     0  0
 34 17  1  0     0  0
 35 20  1  0     0  0
 36 29  2  0     0  0
 37 29  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
  8  9  1  0     0  0
 34 32  2  0     0  0
 10 12  2  0     0  0
 40 39  2  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDR00538>
6.0087739243075

><pIC50 value against TTDC00024>
7.20760831050175

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDR00538>
5.42021640338319

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    6.2292   -6.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3667   -5.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -7.3125    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.35654732351381

><pIC50 value against TTDC00024>
5.34872198600186

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    6.2292   -6.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -6.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3667   -5.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.3125    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  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 13  2  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
  7  6  1  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.34678748622466

><pIC50 value against TTDC00024>
6.01772876696043

$$$$
