
          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 TTDS00007>
7

><pIC50 value against TTDC00024>
7.23657200643706

$$$$

          11280715462D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    1.9250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.36653154442041

><pIC50 value against TTDC00024>
9.30102999566398

$$$$

  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 TTDS00007>
7.52287874528034

><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 TTDS00007>
7.52287874528034

><pIC50 value against TTDC00024>
5.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23 28  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26  4  1  0     0  0
 27 19  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 24 25  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.39794000867204

><pIC50 value against TTDC00024>
8.03621217265444

$$$$

  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 TTDS00007>
7.22184874961636

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  6  2  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13  9  1  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 23  1  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22 15  2  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
 25 12  2  0     0  0
 26 12  2  0     0  0
 27  4  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 12  1  0     0  0
 33 29  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 10 13  2  0     0  0
 14 22  1  0     0  0
 19  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.67778070526608

><pIC50 value against TTDC00024>
8.33724216831843

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 21  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  1  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 18 12  1  0     0  0
 11 20  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
7.33724216831843

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
    1.5619   -5.0695    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5549   -5.8963    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2643   -6.3136    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2736   -4.6620    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9882   -5.0754    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9831   -5.9015    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7671   -6.1617    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2570   -5.4964    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7755   -4.8251    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0350   -4.0428    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8205   -3.7977    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5550   -3.3778    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0434   -2.7140    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8254   -2.9776    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4427   -2.4327    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2791   -1.6241    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4929   -1.3632    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8790   -1.9099    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3262   -0.5561    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9491   -0.0084    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7851    0.7956    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0038    1.0591    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3862    0.5119    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5497   -0.2984    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8402    1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4603    2.4068    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2994    3.2114    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5191    3.4777    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8994    2.9330    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0599    2.1220    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8378   -6.3023    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  2 31  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
7.55284196865778

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
8.09691001300806

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

          11280715522D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   -7.7792  -18.9486    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.9438  -19.7594    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3235  -20.3054    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9982  -18.6846    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3748  -19.2275    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5382  -20.0382    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8177  -20.4441    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2091  -19.8843    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5534  -19.1325    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1487  -18.4137    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3300  -18.3233    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4928  -17.6683    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8859  -17.1098    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1681  -17.5186    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4573  -17.1016    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4630  -16.2758    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1855  -15.8688    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8934  -16.2883    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1945  -15.0439    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4848  -14.6236    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4939  -13.7988    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7840  -13.3784    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0653  -13.7832    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0206  -14.6091    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2242  -14.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7737  -14.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2917  -13.4911    0.0000 C   0  0  0  0  0  0           0  0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  9  5  2  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  5  6  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.31875876262441

><pIC50 value against TTDC00024>
7.0087739243075

$$$$

  SciTegic01161211273D

 37 40  0  0  0  0            999 V2000
   17.2898  -12.7010    0.0000 N   0  0
   17.5320  -11.9158    0.0000 C   0  0
   17.8463  -13.3005    0.0000 C   0  0
   11.1661  -18.2226    0.0000 C   0  0
   11.1650  -19.0441    0.0000 C   0  0
   11.8840  -19.4540    0.0000 C   0  0
   11.8821  -17.8083    0.0000 C   0  0
   12.5884  -18.2188    0.0000 C   0  0
   12.5887  -19.0442    0.0000 C   0  0
   13.3753  -19.2960    0.0000 N   0  0
   13.8569  -18.6355    0.0000 C   0  0
   13.3749  -17.9620    0.0000 C   0  0
   14.6804  -18.6397    0.0000 O   0  0
   13.6291  -17.1771    0.0000 C   0  0
   13.0748  -16.5624    0.0000 C   0  0
   13.3297  -15.7826    0.0000 C   0  0
   12.7762  -15.1727    0.0000 C   0  0
   11.9711  -15.3471    0.0000 C   0  0
   11.7181  -16.1282    0.0000 C   0  0
   12.2689  -16.7434    0.0000 C   0  0
   14.4332  -17.0070    0.0000 N   0  0
   14.6875  -16.2177    0.0000 C   0  0
   15.4818  -16.0453    0.0000 C   0  0
   15.7362  -15.2569    0.0000 C   0  0
   15.1861  -14.6457    0.0000 C   0  0
   14.3781  -14.8240    0.0000 C   0  0
   14.1278  -15.6077    0.0000 C   0  0
   10.4465  -19.4629    0.0000 C   0  0
    9.7230  -19.0537    0.0000 O   0  0
   10.4468  -20.2864    0.0000 O   0  0
    9.0105  -19.4677    0.0000 C   0  0
   15.4353  -13.8591    0.0000 N   0  0
   16.2383  -13.6705    0.0000 C   0  0
   14.8726  -13.2481    0.0000 C   0  0
   16.4894  -12.8839    0.0000 C   0  0
   15.1129  -12.4660    0.0000 C   0  0
   14.0696  -13.4367    0.0000 O   0  0
  1  3  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00007>
7.45593195564972

><pIC50 value against TTDC00024>
7.74472749489669

$$$$

  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 TTDS00007>
7.22184874961636

><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 TTDS00007>
7.65757731917779

><pIC50 value against TTDC00024>
5.92081875395237

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9 16  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 13 18  2  0     0  0
 10 20  1  0     0  0
 17  9  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.16749108729376

><pIC50 value against TTDC00024>
8.11918640771921

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 21  2  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
  2  3  1  0     0  0
 22 17  2  0     0  0
  9 18  1  0     0  0
 15  7  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.04095860767891

><pIC50 value against TTDC00024>
7.26760624017703

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
    2.9410   -2.9380    0.0000 C   0  0
    2.9397   -3.7607    0.0000 C   0  0
    3.6588   -4.1756    0.0000 C   0  0
    3.6567   -2.5276    0.0000 C   0  0
    4.3674   -2.9341    0.0000 C   0  0
    4.3677   -3.7608    0.0000 C   0  0
    5.1549   -4.0157    0.0000 N   0  0
    5.6380   -3.3560    0.0000 C   0  0
    5.1545   -2.6832    0.0000 C   0  0
    6.4626   -3.3602    0.0000 O   0  0
    5.4119   -1.8931    0.0000 C   0  0
    4.8552   -1.2798    0.0000 C   0  0
    5.1087   -0.4948    0.0000 C   0  0
    4.5529    0.1137    0.0000 C   0  0
    3.7514   -0.0628    0.0000 C   0  0
    3.4953   -0.8446    0.0000 C   0  0
    4.0484   -1.4585    0.0000 C   0  0
    6.2125   -1.7209    0.0000 N   0  0
    6.4699   -0.9308    0.0000 C   0  0
    7.2650   -0.7607    0.0000 C   0  0
    7.5226    0.0284    0.0000 C   0  0
    6.9701    0.6382    0.0000 C   0  0
    6.1611    0.4577    0.0000 C   0  0
    5.9122   -0.3223    0.0000 C   0  0
    2.2214   -4.1846    0.0000 C   0  0
    1.4980   -3.7704    0.0000 O   0  0
    2.2217   -5.0092    0.0000 O   0  0
    0.7856   -4.1895    0.0000 C   0  0
    7.2192    1.4225    0.0000 N   0  0
    8.0229    1.5989    0.0000 C   0  0
    8.2721    2.3831    0.0000 C   0  0
    8.5776    0.9910    0.0000 O   0  0
    9.0758    2.5594    0.0000 N   0  0
    9.6324    1.9460    0.0000 C   0  0
   10.4330    2.1197    0.0000 C   0  0
   10.6863    2.9029    0.0000 N   0  0
   10.1324    3.5129    0.0000 C   0  0
    9.3254    3.3395    0.0000 C   0  0
   11.4910    3.0764    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 11 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00007>
6.55595520408192

><pIC50 value against TTDC00024>
6.65955588515988

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -2.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0708   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 19  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 23  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 24  2  0     0  0
 24 18  1  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  6  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 20  1  0     0  0
 33 24  1  0     0  0
 34 10  1  0     0  0
 35 31  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 35  1  0     0  0
  2  5  1  0     0  0
  3 12  2  0     0  0
 15 22  1  0     0  0
 20 14  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.56863623584101

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 37  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 19 18  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
6.72124639904717

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.6333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7833   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2083   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.13667713987954

><pIC50 value against TTDC00024>
9

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   11.0371  -29.8902    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0302  -30.7173    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7399  -31.1349    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7494  -29.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4644  -29.8960    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4593  -30.7226    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2439  -30.9830    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7339  -30.3172    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2522  -29.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5120  -28.8629    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2979  -28.6175    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0316  -28.1973    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5203  -27.5331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3028  -27.7970    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9205  -27.2517    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7568  -26.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9700  -26.1814    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3557  -26.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8033  -25.3738    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4265  -24.8258    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2625  -24.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4807  -23.7577    0.0000 C   0  0  3  0  0  0           0  0  0
   12.8626  -24.3051    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0263  -25.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3170  -22.9495    0.0000 N   0  0  3  0  0  0           0  0  0
   13.9375  -22.4092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7765  -21.6040    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9957  -21.3374    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3756  -21.8825    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5361  -22.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3255  -29.4734    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3306  -28.6488    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6188  -28.2322    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6283  -27.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9207  -26.9918    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2018  -27.3962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1947  -28.2218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9068  -28.6430    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 33 38  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.67778070526608

><pIC50 value against TTDC00024>
7.79588001734407

$$$$

          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 TTDS00007>
7

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

          11280715532D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    3.8085   -9.1854    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6433   -9.9949    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2591  -10.5401    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5845   -8.9221    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2064   -9.4642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0431  -10.2735    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7623  -10.6788    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3702  -10.1200    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0264   -9.3694    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4308   -8.6519    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2481   -8.5618    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0872   -7.9076    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6933   -7.3501    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4098   -7.7584    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1197   -7.3421    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1141   -6.5176    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3928   -6.1112    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6860   -6.5299    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3839   -5.2877    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0996   -4.8697    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6716   -4.8863    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8176   -5.2829    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5312   -4.8685    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5313   -4.0393    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8116   -3.6262    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0918   -4.0424    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2441   -3.6266    0.0000 C   0  0  0  0  0  0           0  0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 14  1  0     0  0
 20 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 13 12  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.09691001300806

><pIC50 value against TTDC00024>
7.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -3.4617   -6.6859    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4617   -7.5114    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7495   -7.9202    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7495   -6.2692    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0374   -6.6859    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0364   -7.5114    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3249   -7.9210    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6099   -7.5096    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6109   -6.6840    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3270   -6.2699    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -6.2720    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8543   -6.6076    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1862   -5.4511    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9935   -5.2790    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4020   -5.9929    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2226   -5.9951    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6357   -5.2842    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2222   -4.5695    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4029   -4.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1049   -7.9224    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3292   -5.4444    0.0000 N   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
  1  2  2  0     0  0
 12 15  2  0     0  0
 14 13  1  0     0  0
 13 11  2  0     0  0
  9 11  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
 14 15  1  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
  5  4  2  0     0  0
 16 17  1  0     0  0
  5 10  1  0     0  0
 17 18  2  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  7  8  2  0     0  0
  8 20  1  0     0  0
  8  9  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.22184874961636

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -4.5141  -22.7341    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5141  -23.5604    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8012  -23.9698    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8012  -22.3170    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0883  -22.7341    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0872  -23.5604    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3749  -23.9705    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6591  -23.5587    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6602  -22.7323    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3771  -22.3177    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9485  -22.3198    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1934  -22.6557    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8623  -21.4979    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0540  -21.3258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3550  -22.0404    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1765  -22.0426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5900  -21.3308    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1760  -20.6154    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3559  -20.6168    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9435  -23.9719    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3792  -21.4913    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4164  -21.3316    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8237  -22.0506    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6465  -22.0533    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0643  -21.3398    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6529  -20.6220    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8239  -20.6176    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8906  -21.3436    0.0000 C   0  0  0  0  0  0           0  0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
  5 10  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
  9 10  1  0     0  0
 17 22  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 14 13  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00024>
8.39794000867204

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    3.0838  -29.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0769  -30.6480    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7866  -31.0656    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7961  -29.4131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5111  -29.8267    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5059  -30.6533    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2904  -30.9136    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7806  -30.2479    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2988  -29.5762    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5585  -28.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3445  -28.5482    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0781  -28.1280    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5668  -27.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3493  -27.7277    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9671  -27.1825    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8034  -26.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0166  -26.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4023  -26.6592    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -25.3046    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4730  -24.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3090  -23.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5272  -23.6885    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9092  -24.2359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0728  -25.0468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3636  -22.8803    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9841  -22.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8230  -21.5348    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0423  -21.2683    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4221  -21.8133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5828  -22.6249    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3722  -29.4041    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3771  -28.5795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0948  -28.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1001  -27.3498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3879  -26.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6689  -27.3447    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6671  -28.1673    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
  5  4  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  2  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.55284196865778

><pIC50 value against TTDC00024>
7.82390874094432

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.3292   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8375   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -6.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.0000    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 24  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 19  3  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 18  2  0     0  0
 22 11  2  0     0  0
 23 27  2  0     0  0
 24 29  1  0     0  0
 25 18  1  0     0  0
 26 15  1  0     0  0
 27 22  1  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 15 10  1  0     0  0
  9 20  1  0     0  0
 23 21  1  0     0  0
 14  4  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.22184874961636

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 14  2  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26  4  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
 13 21  1  0     0  0
 24 25  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.44369749923271

><pIC50 value against TTDC00024>
8.27572413039921

$$$$

          11280715332D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.4792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.1375    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0167   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9125   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16  4  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 14  8  1  0     0  0
 16 19  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00024>
5.85387196432176

$$$$

  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 TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
5.67778070526608

$$$$

  SciTegic01161211243D

 36 39  0  0  0  0            999 V2000
    2.9269   -2.4660    0.0000 C   0  0
    2.9258   -3.2889    0.0000 C   0  0
    3.6447   -3.7017    0.0000 C   0  0
    3.6429   -2.0534    0.0000 C   0  0
    4.3539   -2.4624    0.0000 C   0  0
    4.3541   -3.2890    0.0000 C   0  0
    5.1402   -3.5414    0.0000 N   0  0
    5.6200   -2.8816    0.0000 C   0  0
    5.1398   -2.2096    0.0000 C   0  0
    6.4448   -2.8855    0.0000 O   0  0
    5.3944   -1.4209    0.0000 C   0  0
    4.8381   -0.8082    0.0000 C   0  0
    5.0934   -0.0242    0.0000 C   0  0
    4.5378    0.5840    0.0000 C   0  0
    3.7343    0.4084    0.0000 C   0  0
    3.4810   -0.3726    0.0000 C   0  0
    4.0340   -0.9858    0.0000 C   0  0
    6.1969   -1.2492    0.0000 N   0  0
    6.4515   -0.4606    0.0000 C   0  0
    7.2491   -0.2867    0.0000 C   0  0
    7.5039    0.5012    0.0000 C   0  0
    6.9515    1.1107    0.0000 C   0  0
    6.1453    0.9313    0.0000 C   0  0
    5.8944    0.1479    0.0000 C   0  0
    7.2008    1.8997    0.0000 C   0  0
    6.7184    2.5800    0.0000 N   0  0
    7.0611    3.3364    0.0000 C   0  0
    6.5785    4.0093    0.0000 O   0  0
    5.9033    2.5030    0.0000 C   0  0
    2.2070   -3.7091    0.0000 C   0  0
    1.4847   -3.2961    0.0000 O   0  0
    2.2105   -4.5339    0.0000 O   0  0
    0.7731   -3.7127    0.0000 C   0  0
    7.8784    3.4146    0.0000 N   0  0
    8.2209    4.1662    0.0000 C   0  0
    8.3569    2.7429    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 26 29  1  0
 27 28  2  0
 13 14  1  0
  2 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDS00007>
7.08618614761628

><pIC50 value against TTDC00024>
7.30102999566398

$$$$

  SciTegic10121214042D

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

><pIC50 value against TTDS00007>
7.09691001300806

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -3.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4542   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 22  1  0     0  0
 20 12  1  0     0  0
 21 15  2  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24  4  1  0     0  0
 25 20  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 20  1  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
  5 10  2  0     0  0
 14 21  1  0     0  0
 19 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.45593195564972

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

  CDK    9/16/09,9:56

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.1848  -19.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859  -20.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711  -21.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729  -19.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575  -19.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541  -20.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349  -21.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145  -20.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180  -19.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418  -19.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989  -21.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099  -19.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552  -19.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262  -18.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198  -18.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075  -19.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137  -19.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235  -18.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062  -17.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136  -17.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463  -18.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142  -16.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360  -16.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439  -16.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305  -15.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045  -15.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920  -16.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.92081875395237

><pIC50 value against TTDC00024>
7.67778070526608

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -5.6853  -18.7062    0.0000 C   0  0
   -5.6864  -19.5296    0.0000 C   0  0
   -4.9657  -19.9449    0.0000 C   0  0
   -4.9677  -18.2910    0.0000 C   0  0
   -4.2552  -18.7023    0.0000 C   0  0
   -4.2549  -19.5297    0.0000 C   0  0
   -3.4665  -19.7820    0.0000 N   0  0
   -2.9884  -19.1200    0.0000 C   0  0
   -3.4671  -18.4494    0.0000 C   0  0
   -2.1629  -19.1242    0.0000 O   0  0
   -3.2121  -17.6583    0.0000 C   0  0
   -3.7722  -17.0467    0.0000 C   0  0
   -3.5168  -16.2606    0.0000 C   0  0
   -4.0715  -15.6493    0.0000 C   0  0
   -4.8741  -15.8284    0.0000 C   0  0
   -5.1276  -16.6070    0.0000 C   0  0
   -4.5755  -17.2236    0.0000 C   0  0
   -2.4107  -17.4878    0.0000 N   0  0
   -2.1558  -16.6967    0.0000 C   0  0
   -1.3552  -16.5239    0.0000 C   0  0
   -1.1003  -15.7337    0.0000 C   0  0
   -1.6561  -15.1254    0.0000 C   0  0
   -2.4615  -15.3042    0.0000 C   0  0
   -2.7124  -16.0897    0.0000 C   0  0
   -6.4022  -19.9449    0.0000 C   0  0
   -7.1222  -19.5303    0.0000 O   0  0
   -6.4018  -20.7702    0.0000 O   0  0
   -7.1217  -18.7050    0.0000 C   0  0
   -1.4063  -14.3372    0.0000 N   0  0
   -0.5970  -14.1615    0.0000 C   0  0
   -1.9613  -13.7246    0.0000 C   0  0
   -0.0420  -14.7695    0.0000 C   0  0
    0.7674  -14.5937    0.0000 N   0  0
    1.3835  -15.1398    0.0000 C   0  0
    1.0953  -13.8373    0.0000 C   0  0
   -1.7116  -12.9408    0.0000 C   0  0
   -2.7662  -13.9048    0.0000 O   0  0
   -0.2917  -15.5578    0.0000 O   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 35 33  1  0
 16 17  2  0
 31 36  1  0
 17 12  1  0
 31 37  2  0
  7  8  1  0
 32 38  2  0
M  END

><pIC50 value against TTDS00007>
7.21467016498923

><pIC50 value against TTDC00024>
7.26760624017703

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
8

$$$$

  SciTegic01161211273D

 38 41  0  0  0  0            999 V2000
    3.5041  -18.2766    0.0000 C   0  0
    3.5029  -19.0988    0.0000 C   0  0
    4.2181  -19.5135    0.0000 C   0  0
    4.2161  -17.8621    0.0000 C   0  0
    4.9275  -18.2728    0.0000 C   0  0
    4.9278  -19.0989    0.0000 C   0  0
    5.7149  -19.3508    0.0000 N   0  0
    6.1925  -18.6898    0.0000 C   0  0
    5.7145  -18.0203    0.0000 C   0  0
    7.0210  -18.6940    0.0000 O   0  0
    5.9690  -17.2303    0.0000 C   0  0
    5.4142  -16.6197    0.0000 C   0  0
    5.6693  -15.8348    0.0000 C   0  0
    5.1109  -15.2244    0.0000 C   0  0
    4.3096  -15.4033    0.0000 C   0  0
    4.0565  -16.1851    0.0000 C   0  0
    4.6077  -16.7963    0.0000 C   0  0
    6.7693  -17.0601    0.0000 N   0  0
    7.0282  -16.2702    0.0000 C   0  0
    7.8230  -16.0977    0.0000 C   0  0
    8.0777  -15.3087    0.0000 C   0  0
    7.5271  -14.7013    0.0000 C   0  0
    6.7185  -14.8799    0.0000 C   0  0
    6.4680  -15.6642    0.0000 C   0  0
    2.7882  -19.5135    0.0000 C   0  0
    2.0733  -19.0995    0.0000 O   0  0
    2.7887  -20.3375    0.0000 O   0  0
    2.0728  -18.2755    0.0000 C   0  0
    7.7765  -13.9143    0.0000 N   0  0
    8.5802  -13.7389    0.0000 C   0  0
    7.2178  -13.3027    0.0000 C   0  0
    9.1387  -14.3460    0.0000 C   0  0
    7.4716  -12.5201    0.0000 C   0  0
    6.4142  -13.4826    0.0000 O   0  0
    9.9424  -14.1704    0.0000 C   0  0
   10.4967  -14.7776    0.0000 N   0  0
   11.3047  -14.6021    0.0000 C   0  0
   10.2473  -15.5647    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 31 34  2  0
  6  7  1  0
 32 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  7  8  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00007>
7.55284196865778

><pIC50 value against TTDC00024>
7.76955107862173

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -4.5713  -12.8260    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5713  -13.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8591  -14.0603    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8591  -12.4094    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1470  -12.8260    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1460  -13.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4346  -14.0610    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7196  -13.6497    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7206  -12.8242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4366  -12.4101    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0097  -12.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2555  -12.7477    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9236  -11.5912    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1163  -11.4193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2922  -12.1331    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1128  -12.1353    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5259  -11.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1123  -10.7097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2932  -10.7111    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0048  -14.0624    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4389  -11.5846    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3513  -11.4251    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7583  -12.1433    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5802  -12.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9973  -11.4333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5865  -10.7163    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7584  -10.7119    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8229  -11.4371    0.0000 C   0  0  0  0  0  0           0  0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  1  0     0  0
  3  6  1  0     0  0
 15 16  2  0     0  0
  5  4  1  0     0  0
 16 17  1  0     0  0
  5 10  2  0     0  0
 17 18  2  0     0  0
  6  7  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
  9 10  1  0     0  0
 17 22  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 14 13  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.85387196432176

><pIC50 value against TTDC00024>
8

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  2  3  1  0     0  0
 19 12  2  0     0  0
 10 20  1  0     0  0
 17  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.74472749489669

><pIC50 value against TTDC00024>
8.32790214206428

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   -0.4378  -18.9585    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6029  -19.7690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0137  -20.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3393  -18.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9619  -19.2373    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7986  -20.0476    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5187  -20.4532    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1271  -19.8937    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7829  -19.1422    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1876  -18.4239    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0059  -18.3335    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8435  -17.6788    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4502  -17.1205    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1677  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8781  -17.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8724  -16.2868    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1502  -15.8801    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4427  -16.2993    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1412  -15.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8506  -14.6355    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5640  -15.0424    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2714  -14.6258    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2665  -13.8008    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5481  -13.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8345  -13.8126    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9776  -13.3835    0.0000 C   0  0  0  0  0  0           0  0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  9  5  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 14  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.76955107862173

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   -4.4589  -15.9938    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4658  -16.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7565  -17.2379    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7470  -15.5864    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0325  -15.9996    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0376  -16.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2536  -17.0859    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7637  -16.4206    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2453  -15.7493    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9857  -14.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2002  -14.7220    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4658  -14.3020    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9774  -13.6383    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1953  -13.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5780  -13.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7415  -12.5484    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5278  -12.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1417  -12.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6944  -11.4804    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0717  -10.9327    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2356  -10.1286    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0169   -9.8653    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6346  -10.4123    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4711  -11.2227    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1804   -9.0575    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5604   -8.5175    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7213   -7.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5016   -7.4466    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1214   -7.9913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9608   -8.8022    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7611  -18.0620    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  3 31  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.82390874094432

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    0.5000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0833   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3625   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  9  6  1  0     0  0
 20 18  2  0     0  0
 11 12  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.05551732784983

><pIC50 value against TTDC00024>
8.44369749923271

$$$$

  Mrv0541 04051115152D          

 18 21  0  0  0  0            999 V2000
    1.3801    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  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  1  0  0  0  0
 16  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
6.14266750356873

><pIC50 value against TTDC00024>
5.85387196432176

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.1111   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8247   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5383   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2609   -3.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9779   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969   -3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406   -2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696   -1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5760   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8020   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.55284196865778

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -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 TTDS00007>
7.22184874961636

><pIC50 value against TTDC00024>
5.30102999566398

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.7861   -5.7239    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5015   -5.3111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4986   -4.4817    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7842   -4.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0722   -5.3116    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0735   -4.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2866   -4.2268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7990   -4.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2846   -5.5661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7824   -3.2494    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4950   -2.8358    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2099   -3.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2012   -1.6087    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4921   -2.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206   -2.0137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9181   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7048   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1937   -2.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7089   -1.7602    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0333   -3.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0175   -2.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090   -4.0751    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9720   -4.9153    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5426   -4.2123    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2809   -4.2327    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7103   -3.5296    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6752   -4.9561    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  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
  5  6  1  0     0  0
 10 11  1  0     0  0
  7 20  1  0     0  0
  1  2  2  0     0  0
 18 21  1  0     0  0
 11 12  2  0     0  0
 12 22  1  0     0  0
 12 16  1  0     0  0
  5  1  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
  3  4  2  0     0  0
  8 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.22184874961636

><pIC50 value against TTDC00024>
6.82973828460504

$$$$

          11280715452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.4375   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2958   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0208   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0208   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.32790214206428

><pIC50 value against TTDC00024>
8.56863623584101

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
   -2.2675  -20.0765    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5509  -19.6628    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5536  -18.8318    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2692  -18.4220    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9826  -19.6632    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9859  -18.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7717  -18.5865    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2539  -19.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7661  -19.9214    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8350  -20.0746    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2717  -17.5961    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8398  -18.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0851  -18.7469    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7571  -17.5920    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500  -17.4174    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4635  -18.1288    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2845  -18.1254    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6930  -17.4114    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2745  -16.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4548  -16.7061    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  2  0     0  0
  2 10  1  0     0  0
  5  6  1  0     0  0
  4 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
 12 13  2  0     0  0
  5  1  1  0     0  0
  2  3  2  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14 12  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.22040350874218

><pIC50 value against TTDC00024>
5.57511836336893

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    0.2292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -4.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3458   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  8  4  1  0     0  0
 20 21  1  0     0  0
 12 10  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.65757731917779

><pIC50 value against TTDC00024>
8.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   20.0892  -30.6493    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0821  -31.4766    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7920  -31.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8013  -30.2416    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5163  -30.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5112  -31.4818    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2957  -31.7422    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7859  -31.0764    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3041  -30.4048    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5638  -29.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3497  -29.3768    0.0000 N   0  0  0  0  0  0           0  0  0
   22.0834  -28.9566    0.0000 N   0  0  0  0  0  0           0  0  0
   22.5721  -28.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3546  -28.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9722  -28.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8086  -27.2019    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0219  -26.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4077  -27.4878    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8551  -26.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   23.4783  -25.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3143  -24.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5326  -24.5171    0.0000 C   0  0  3  0  0  0           0  0  0
   21.9145  -25.0646    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0781  -25.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3688  -23.7090    0.0000 N   0  0  3  0  0  0           0  0  0
   22.9893  -23.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8283  -22.3636    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0476  -22.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4275  -22.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5881  -23.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3775  -30.2327    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3825  -29.4081    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6709  -28.9915    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6804  -28.1676    0.0000 C   0  0  3  0  0  0           0  0  0
   20.0992  -29.0002    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6729  -27.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5050  -28.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8558  -28.1697    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
 32 35  2  0     0  0
  6  7  1  0     0  0
 34 36  1  0     0  0
 16 17  2  0     0  0
 34 37  1  0     0  0
  7  8  1  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDS00007>
9

><pIC50 value against TTDC00024>
9

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    7.6752  -16.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6752  -17.0206    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3889  -17.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3889  -15.7758    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1025  -16.1934    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1036  -17.0206    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8165  -17.4310    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5330  -17.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5320  -16.1915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8144  -15.7766    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2444  -15.7786    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0002  -16.1149    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3307  -14.9560    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1397  -14.7836    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5491  -15.4990    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3714  -15.5011    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7853  -14.7888    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3709  -14.0726    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5500  -14.0739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2493  -17.4324    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8122  -14.9494    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6125  -14.7895    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0203  -15.5092    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8440  -15.5119    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2620  -14.7977    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8504  -14.0791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0204  -14.0747    0.0000 C   0  0  0  0  0  0           0  0  0
 14 13  1  0     0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
  5 10  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
  9 10  1  0     0  0
 17 22  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.39794000867204

><pIC50 value against TTDC00024>
8

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 13  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20 12  2  0     0  0
 21 18  2  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 15  1  0     0  0
 25 19  1  0     0  0
  9  6  1  0     0  0
  5 11  1  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.52287874528034

><pIC50 value against TTDC00024>
5.15490195998574

$$$$

          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 TTDS00007>
7.39794000867204

><pIC50 value against TTDC00024>
5.56863623584101

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    9.8276   -4.4222    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8207   -5.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5305   -5.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5399   -4.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2549   -4.4280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2498   -5.2547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0344   -5.5150    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5245   -4.8493    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0428   -4.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3025   -3.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0884   -3.1495    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8221   -2.7294    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3108   -2.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0934   -2.3290    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7110   -1.7838    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5474   -0.9745    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7605   -0.7135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1462   -1.2605    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5938    0.0941    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2171    0.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0530    1.4467    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2712    1.7102    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6531    1.1629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8168    0.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1075    2.5185    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7280    3.0588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5670    3.8640    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7862    4.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1661    3.5855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3266    2.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1032   -5.6558    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3924   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6749   -5.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9683   -5.2238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2512   -5.6294    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2438   -6.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9596   -6.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6738   -6.4650    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  2 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  2  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.95860731484177

><pIC50 value against TTDC00024>
7.63827216398241

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00007>
5.38090666937326

><pIC50 value against TTDC00024>
5.37161106994969

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00007>
5.82102305270683

><pIC50 value against TTDC00024>
9.04575749056067

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    9.2721  -10.4272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2721  -11.2546    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9858  -11.6643    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9858  -10.0097    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6994  -10.4272    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7006  -11.2546    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4136  -11.6650    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1302  -11.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1290  -10.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4114  -10.0104    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8416  -10.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5975  -10.3487    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9278   -9.1897    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7370   -9.0174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1464   -9.7328    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9688   -9.7350    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3828   -9.0224    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9684   -8.3063    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1474   -8.3076    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8465  -11.6665    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4093   -9.1830    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  2  0     0  0
 12 15  1  0     0  0
 14 13  1  0     0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
  5  4  2  0     0  0
 16 17  2  0     0  0
  5 10  1  0     0  0
 17 18  1  0     0  0
  6  7  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  2  0     0  0
  8 20  1  0     0  0
  8  9  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.73518217699046

><pIC50 value against TTDC00024>
6.23957751657679

$$$$

          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 TTDS00007>
7.30102999566398

><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 TTDS00007>
5.53760200210104

><pIC50 value against TTDC00024>
6.49485002168009

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    1.4792   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8458    0.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  1  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 25  2  0     0  0
 33 26  2  0     0  0
  3  8  1  0     0  0
  7  5  2  0     0  0
 17 20  1  0     0  0
 14 12  2  0     0  0
 10 11  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.79588001734407

><pIC50 value against TTDC00024>
6.79048498545737

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -4.6438   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6438   -0.8937    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9302   -1.3034    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9302    0.3512    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2165   -0.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2155   -0.8937    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5023   -1.3041    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7859   -0.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7869   -0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5045    0.3505    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0743    0.3484    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3185    0.0122    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9881    1.1712    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1790    1.3435    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2304    0.6281    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0528    0.6259    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4668    1.3385    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0524    2.0546    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2313    2.0533    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0694   -1.3056    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2941    1.3377    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7019    0.6179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5256    0.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9438    1.3295    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5320    2.0481    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7021    2.0525    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7711    1.3255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5067    1.1778    0.0000 N   0  0  0  0  0  0           0  0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
  5 10  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 17 21  1  0     0  0
 21 22  1  0     0  0
  9 10  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 12 15  1  0     0  0
 24 27  1  0     0  0
 14 13  1  0     0  0
 10 28  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.13076828026902

><pIC50 value against TTDC00024>
7.36653154442041

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.8542    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7000   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.2458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8542   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 20  2  0     0  0
 18 14  2  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21  1  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 25  2  0     0  0
 27 14  1  0     0  0
 28 18  1  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 17  6  1  0     0  0
  7  4  2  0     0  0
 24 11  2  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    8.7103  -20.0765    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4268  -19.6628    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4242  -18.8318    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7086  -18.4220    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9953  -19.6632    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9918  -18.8382    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2062  -18.5865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7239  -19.2560    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2117  -19.9214    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1427  -20.0746    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7061  -17.5961    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1380  -18.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8926  -18.7469    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2207  -17.5920    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0278  -17.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4414  -18.1288    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2623  -18.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6708  -17.4114    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2522  -16.6993    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4327  -16.7061    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  2  0     0  0
  2 10  1  0     0  0
  5  6  1  0     0  0
  4 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
 12 13  2  0     0  0
  5  1  1  0     0  0
  2  3  2  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14 12  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.1605219526258

><pIC50 value against TTDC00024>
5.49894073778225

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   10.0995  -21.5656    0.0000 N   0  0
    9.5385  -20.9605    0.0000 C   0  0
   10.9010  -21.3796    0.0000 C   0  0
    8.8088  -23.3271    0.0000 N   0  0
    9.0493  -22.5418    0.0000 C   0  0
    9.8527  -22.3541    0.0000 C   0  0
    3.7268  -27.8719    0.0000 C   0  0
    3.7255  -28.6940    0.0000 C   0  0
    4.4439  -29.1086    0.0000 C   0  0
    4.4419  -27.4619    0.0000 C   0  0
    5.1520  -27.8680    0.0000 C   0  0
    5.1523  -28.6941    0.0000 C   0  0
    5.9390  -28.9488    0.0000 N   0  0
    6.4217  -28.2896    0.0000 C   0  0
    5.9385  -27.6173    0.0000 C   0  0
    7.2457  -28.2938    0.0000 O   0  0
    6.1957  -26.8279    0.0000 C   0  0
    5.6395  -26.2150    0.0000 C   0  0
    5.8928  -25.4306    0.0000 C   0  0
    5.3374  -24.8226    0.0000 C   0  0
    4.5364  -24.9990    0.0000 C   0  0
    4.2805  -25.7802    0.0000 C   0  0
    4.8332  -26.3936    0.0000 C   0  0
    6.9956  -26.6557    0.0000 N   0  0
    7.2529  -25.8663    0.0000 C   0  0
    8.0474  -25.6963    0.0000 C   0  0
    8.3048  -24.9078    0.0000 C   0  0
    7.7528  -24.2985    0.0000 C   0  0
    6.9444  -24.4789    0.0000 C   0  0
    6.6957  -25.2582    0.0000 C   0  0
    3.0076  -29.1176    0.0000 C   0  0
    2.2848  -28.7037    0.0000 O   0  0
    3.0080  -29.9416    0.0000 O   0  0
    1.5730  -29.1225    0.0000 C   0  0
    7.9995  -23.5043    0.0000 C   0  0
    7.4367  -22.8966    0.0000 O   0  0
    9.3744  -23.9331    0.0000 C   0  0
  1  3  1  0
 18 19  2  0
 11 10  2  0
 19 20  1  0
 10  7  1  0
 20 21  2  0
 11 12  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
  6  1  1  0
 17 24  1  0
  1  2  1  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
 30 25  1  0
 15 11  1  0
  8 31  1  0
  4  5  1  0
 31 32  1  0
 14 16  2  0
 31 33  2  0
  8  9  1  0
 32 34  1  0
 15 17  2  0
 28 35  1  0
  9 12  2  0
 35 36  2  0
 35  4  1  0
 17 18  1  0
  4 37  1  0
M  END

><pIC50 value against TTDS00007>
6.48811663902113

><pIC50 value against TTDC00024>
7.05551732784983

$$$$

          11280715272D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.6000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8875   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4083   -4.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3000    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8375   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 33  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 31  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 25  1  0     0  0
 38 26  1  0     0  0
  7  9  1  0     0  0
 21 19  1  0     0  0
 12 11  2  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.43179827593301

><pIC50 value against TTDC00024>
9

$$$$

  SciTegic01161211233D

 38 41  0  0  0  0            999 V2000
    1.7582  -22.2274    0.0000 N   0  0
    2.0008  -21.4411    0.0000 C   0  0
    2.3154  -22.8323    0.0000 C   0  0
   -4.3743  -27.7570    0.0000 C   0  0
   -4.3756  -28.5797    0.0000 C   0  0
   -3.6554  -28.9947    0.0000 C   0  0
   -3.6575  -27.3421    0.0000 C   0  0
   -2.9456  -27.7532    0.0000 C   0  0
   -2.9453  -28.5798    0.0000 C   0  0
   -2.1621  -28.8320    0.0000 N   0  0
   -1.6797  -28.1750    0.0000 C   0  0
   -2.1625  -27.5005    0.0000 C   0  0
   -0.8551  -28.1747    0.0000 O   0  0
   -1.9079  -26.7100    0.0000 C   0  0
   -2.4630  -26.0989    0.0000 C   0  0
   -2.2078  -25.3135    0.0000 C   0  0
   -2.7620  -24.7071    0.0000 C   0  0
   -3.5683  -24.8817    0.0000 C   0  0
   -3.8217  -25.6640    0.0000 C   0  0
   -3.2656  -26.2757    0.0000 C   0  0
   -1.1025  -26.5397    0.0000 N   0  0
   -0.8479  -25.7492    0.0000 C   0  0
   -0.0524  -25.5765    0.0000 C   0  0
    0.2023  -24.7870    0.0000 C   0  0
   -0.3487  -24.1793    0.0000 C   0  0
   -1.1534  -24.3579    0.0000 C   0  0
   -1.4040  -25.1427    0.0000 C   0  0
   -5.0952  -29.0036    0.0000 C   0  0
   -5.8196  -28.5893    0.0000 O   0  0
   -5.0947  -29.8282    0.0000 O   0  0
   -6.5318  -29.0084    0.0000 C   0  0
   -0.0991  -23.3872    0.0000 N   0  0
    0.7096  -23.2027    0.0000 C   0  0
   -0.6625  -22.7796    0.0000 S   0  0
    0.9566  -22.4105    0.0000 C   0  0
   -1.2525  -22.1896    0.0000 C   0  0
   -0.0757  -22.1851    0.0000 O   0  0
   -1.2445  -23.3789    0.0000 O   0  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
 35  1  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
  1  3  1  0
 34 38  2  0
M  END

><pIC50 value against TTDS00007>
7.16115090926274

><pIC50 value against TTDC00024>
7.60205999132796

$$$$

          11280715522D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -3.9135  -10.2296    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9135  -11.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2014  -11.4641    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2014   -9.8130    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4892  -10.2296    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4881  -11.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7766  -11.4647    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0616  -11.0533    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0627  -10.2278    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7788   -9.8137    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3517   -9.8158    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4026  -10.1513    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2656   -8.9947    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5419   -8.8228    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9504   -9.5367    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7710   -9.5388    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1841   -8.8278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7705   -8.1133    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9513   -8.1146    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3467  -11.4662    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7809   -8.9881    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  1  0     0  0
 14 13  1  0     0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
  5 10  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
5.40450377817443

><pIC50 value against TTDC00024>
5.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -0.5083   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6500   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583   -4.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0958   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 15  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  7  4  1  0     0  0
 20 18  2  0     0  0
 12  9  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.03151705144606

><pIC50 value against TTDC00024>
7.82390874094432

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -5.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6125   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.8042    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 14  2  0     0  0
  9  4  1  0     0  0
 10 27  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 15  2  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 24  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 12  7  1  0     0  0
  6 17  1  0     0  0
 21 16  1  0     0  0
 18  8  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7

><pIC50 value against TTDC00024>
5.58502665202918

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.67778070526608

><pIC50 value against TTDC00024>
8.18045606445813

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -3.9217  -15.8077    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9217  -16.6350    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2081  -17.0447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2081  -15.3901    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4944  -15.8077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4933  -16.6350    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7803  -17.0455    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0638  -16.6332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0649  -15.8059    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7825  -15.3909    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3524  -15.3930    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4035  -15.7293    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2662  -14.5703    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5430  -14.3979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9523  -15.1133    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7747  -15.1155    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1887  -14.4031    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7742  -13.6869    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9533  -13.6882    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3474  -17.0469    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7846  -14.5637    0.0000 N   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  2  0     0  0
 12 15  1  0     0  0
 14 13  1  0     0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
 14 15  2  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
  5  4  2  0     0  0
 16 17  2  0     0  0
  5 10  1  0     0  0
 17 18  1  0     0  0
  6  7  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  2  0     0  0
  8 20  1  0     0  0
  8  9  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.39794000867204

><pIC50 value against TTDC00024>
8

$$$$

  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 TTDS00007>
8.2839966563652

><pIC50 value against TTDC00024>
8.74472749489669

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 40  1  0     0  0
 39 35  1  0     0  0
 40 39  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.04095860767891

><pIC50 value against TTDC00024>
9.30102999566398

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    6.7668  -22.5441    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7668  -23.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4804  -23.7813    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4804  -22.1266    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1941  -22.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1952  -23.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9082  -23.7819    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6248  -23.3696    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6237  -22.5423    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9061  -22.1274    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3362  -22.1294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0921  -22.4656    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4225  -21.3066    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2317  -21.1343    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6411  -21.8498    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4635  -21.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8774  -21.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4630  -20.4233    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6420  -20.4246    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3412  -23.7834    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9039  -21.3000    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7047  -21.1401    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1125  -21.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9362  -21.8627    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3544  -21.1484    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9426  -20.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1127  -20.4253    0.0000 C   0  0  0  0  0  0           0  0  0
 14 13  1  0     0  0
 13 11  1  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  2  0     0  0
  5 10  2  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
  9 10  1  0     0  0
 17 22  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.43179827593301

><pIC50 value against TTDC00024>
7

$$$$

          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 TTDS00007>
7.22184874961636

><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 TTDS00007>
5

><pIC50 value against TTDC00024>
5

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
    2.1167   -0.9333    0.0000 C   0  0
    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00024>
7.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
 12 11  2  0     0  0
 13 20  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.74472749489669

><pIC50 value against TTDC00024>
9

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.4908    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    2.3992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -2.5532    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
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
5.81815641205523

><pIC50 value against TTDC00024>
5.82973828460504

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   -1.3719  -10.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5371  -10.8574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9209  -11.4028    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5952   -9.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0269  -10.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1364  -11.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5832  -11.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1914  -10.9825    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8475  -10.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2521   -9.5134    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0699   -9.4233    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9084   -8.7688    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5148   -8.2109    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2319   -8.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9420   -8.2029    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9366   -7.3779    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2147   -6.9712    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5076   -7.3901    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2058   -6.1471    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9220   -5.7289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9151   -4.9085    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1988   -4.5003    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4878   -4.9188    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4931   -5.7455    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1930   -3.6762    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9050   -3.2650    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9012   -2.4445    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1864   -2.0336    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4738   -2.4495    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4760   -3.2762    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.55284196865778

><pIC50 value against TTDC00024>
7.31875876262441

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.7000   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2833   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8500   -6.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 29  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  7  4  1  0     0  0
 18 16  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDS00007>
5.74472749489669

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

          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 TTDS00007>
7.15490195998574

><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 TTDS00007>
8.09691001300806

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

  SciTegic11081110012D

 21 24  0  0  0  0            999 V2000
   -4.6327  -14.5621    0.0000 C   0  0
   -4.6327  -15.3862    0.0000 C   0  0
   -3.9253  -15.7931    0.0000 C   0  0
   -3.2308  -15.3936    0.0000 C   0  0
   -2.4959  -15.8177    0.0000 C   0  0
   -1.7829  -15.4027    0.0000 C   0  0
   -1.7829  -14.5650    0.0000 C   0  0
   -2.5528  -14.1859    0.0000 C   0  0
   -3.8807  -14.1821    0.0000 C   0  0
   -3.2308  -14.6326    0.0000 C   0  0
   -3.6324  -13.3905    0.0000 C   0  0
   -2.8008  -13.3923    0.0000 C   0  0
   -2.5421  -12.6020    0.0000 C   0  0
   -3.2139  -12.1117    0.0000 C   0  0
   -3.8875  -12.5991    0.0000 N   0  0
   -1.8383  -12.1879    0.0000 C   0  0
   -3.2122  -11.2913    0.0000 O   0  0
   -1.1245  -12.5926    0.0000 O   0  0
   -1.8447  -11.3675    0.0000 O   0  0
   -0.4093  -12.1907    0.0000 C   0  0
    0.2963  -12.6092    0.0000 C   0  0
  9 10  2  0
 11  9  1  0
 12  8  1  0
 11 12  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  9  1  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 10  4  1  0
 13 16  1  0
  4  5  1  0
 14 17  2  0
  5  6  2  0
 16 18  1  0
  6  7  1  0
 16 19  2  0
  7  8  2  0
 18 20  1  0
  8 10  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00007>
5.49485002168009

><pIC50 value against TTDC00024>
7.13076828026902

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -5.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -5.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3125   -5.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25  4  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 13 12  2  0     0  0
 11 21  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.60205999132796

><pIC50 value against TTDC00024>
7.35654732351381

$$$$

          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 TTDS00007>
8.52287874528034

><pIC50 value against TTDC00024>
6.04575749056067

$$$$

          11280715532D 1   1.00000     0.00000     0

 23 27  0     0  0            999 V2000
   10.8212   -8.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6558   -9.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2723  -10.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5981   -8.3825    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2206   -8.9252    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0572   -9.7354    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7772  -10.1412    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3857   -9.5817    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0416   -8.8303    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4464   -8.1120    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2647   -8.0218    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1024   -7.3669    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7093   -6.8087    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4266   -7.2175    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1372   -6.8007    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1316   -5.9753    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4096   -5.5684    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7019   -5.9876    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4007   -4.7440    0.0000 N   0  0  3  0  0  0           0  0  0
   15.0576   -4.2520    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7943   -3.4705    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9698   -3.4796    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7237   -4.2664    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.01772876696043

><pIC50 value against TTDC00024>
6.67778070526608

$$$$

  SciTegic12111210002D

 31 34  0  0  0  0            999 V2000
    4.8500   -3.1792    0.0000 C   0  0
    4.8500   -4.0042    0.0000 C   0  0
    6.9917   -6.8917    0.0000 S   0  0
    5.6375   -4.2542    0.0000 N   0  0
    6.1167   -3.5917    0.0000 N   0  0
    3.4250   -5.6542    0.0000 N   0  0
    5.6375   -2.9292    0.0000 C   0  0
    4.1375   -4.4167    0.0000 C   0  0
    3.4167   -4.0042    0.0000 C   0  0
    2.7042   -5.2417    0.0000 C   0  0
    3.4250   -6.4792    0.0000 C   0  0
    6.2792   -6.4792    0.0000 C   0  0
    4.1375   -2.7667    0.0000 C   0  0
    2.7042   -4.4167    0.0000 N   0  0
    3.4167   -3.1792    0.0000 C   0  0
    5.5667   -6.8917    0.0000 C   0  0
    4.1375   -6.8917    0.0000 N   0  0
    2.7042   -6.8917    0.0000 N   0  0
    7.7042   -7.3042    0.0000 O   0  0
    6.2792   -7.3042    0.0000 O   0  0
    1.9917   -5.6542    0.0000 C   0  0
    4.8542   -6.4792    0.0000 C   0  0
    7.7042   -6.4792    0.0000 N   0  0
    6.2792   -5.6542    0.0000 C   0  0
    5.5667   -5.2417    0.0000 C   0  0
    1.9917   -6.4792    0.0000 C   0  0
    6.9417   -3.5917    0.0000 C   0  0
    4.8542   -5.6542    0.0000 C   0  0
    5.8917   -2.1417    0.0000 C   0  0
    1.9917   -4.0042    0.0000 C   0  0
    6.9917   -5.2417    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  2  2  0
  5  7  1  0
  6 10  2  0
  7  1  2  0
  8  2  1  0
  9 15  1  0
 10 14  1  0
 11  6  1  0
 12 16  1  0
 13  1  1  0
 14  9  1  0
 15 13  2  0
 16 22  2  0
 17 11  1  0
 18 26  1  0
 19  3  2  0
 20  3  2  0
 21 10  1  0
 22 17  1  0
 23  3  1  0
 24 25  1  0
 25 28  2  0
 26 21  2  0
 27  5  1  0
 28 22  1  0
 29  7  1  0
 30 14  1  0
 31 24  1  0
  5  4  1  0
  8  9  2  0
 11 18  2  0
 24 12  2  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   -0.6656   -9.5899    0.0000 C   0  0
   -0.6676   -8.7624    0.0000 C   0  0
    0.0498   -8.3516    0.0000 C   0  0
    0.7644   -8.7588    0.0000 C   0  0
    0.7618   -9.5863    0.0000 C   0  0
    0.0492  -10.0017    0.0000 N   0  0
   -1.4516   -9.8443    0.0000 N   0  0
   -1.4502   -8.5119    0.0000 C   0  0
   -1.9344   -9.1793    0.0000 C   0  0
   -2.7618   -9.1815    0.0000 C   0  0
   -3.1737   -9.8961    0.0000 C   0  0
   -3.9964   -9.8983    0.0000 C   0  0
   -4.4119   -9.1809    0.0000 C   0  0
   -4.0000   -8.4661    0.0000 C   0  0
   -3.1772   -8.4641    0.0000 C   0  0
   -4.4131  -10.6130    0.0000 C   0  0
   -5.2357  -10.6150    0.0000 N   0  0
   -5.6872  -11.3054    0.0000 C   0  0
   -5.6100   -9.8765    0.0000 C   0  0
   -0.3693   -6.2528    0.0000 N   0  0
    0.4582   -6.2554    0.0000 N   0  0
    0.7126   -7.0368    0.0000 C   0  0
    0.0476   -7.5242    0.0000 C   0  0
   -0.6245   -7.0400    0.0000 C   0  0
   -0.8521   -5.5878    0.0000 C   0  0
   -0.5200   -4.8345    0.0000 C   0  0
    1.4264   -7.4528    0.0000 C   0  0
    2.1438   -7.0457    0.0000 C   0  0
    2.8537   -7.4612    0.0000 C   0  0
    2.8509   -8.2886    0.0000 C   0  0
    2.1334   -8.6957    0.0000 C   0  0
    1.4235   -8.2802    0.0000 C   0  0
    3.5655   -8.7042    0.0000 N   0  0
    4.2782   -8.2971    0.0000 C   0  0
    4.9928   -8.7126    0.0000 O   0  0
    4.2858   -7.4696    0.0000 N   0  0
    5.0033   -7.0625    0.0000 C   0  0
    3.5768   -7.0523    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 17 19  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 25 26  1  0
 20 25  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
  3 23  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00007>
7.3767507096021

><pIC50 value against TTDC00024>
7.11918640771921

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  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 11  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 13  2  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
  9 15  1  0     0  0
 17  7  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.69897000433602

><pIC50 value against TTDC00024>
6.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   14.8849  -20.4103    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8779  -21.2376    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5876  -21.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5971  -20.0026    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3121  -20.4163    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3069  -21.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0915  -21.5032    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5816  -20.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0999  -20.1658    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3596  -19.3831    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1455  -19.1378    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8792  -18.7177    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3679  -18.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1504  -18.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7680  -17.7720    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6044  -16.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8176  -16.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2033  -17.2489    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6509  -15.8943    0.0000 N   0  0  3  0  0  0           0  0  0
   18.2741  -15.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1101  -14.5418    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3284  -14.2782    0.0000 C   0  0  3  0  0  0           0  0  0
   16.7102  -14.8256    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8739  -15.6365    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1646  -13.4700    0.0000 N   0  0  3  0  0  0           0  0  0
   17.7851  -12.9296    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6241  -12.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8434  -11.8581    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2233  -12.4031    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3838  -13.2146    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5990  -19.1780    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8857  -18.7642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8876  -17.9396    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1706  -19.1748    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4575  -18.7610    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7403  -18.3477    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8702  -18.0471    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0473  -19.4763    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  4 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
  5  4  1  0     0  0
 32 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 35 37  1  0     0  0
  7  8  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.39794000867204

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -4.7548   -5.1734    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7618   -6.0006    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0520   -6.4183    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0426   -4.7657    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3276   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3327   -6.0059    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5481   -6.2662    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0581   -5.6005    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5398   -4.9288    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2801   -4.1461    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4941   -3.9008    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7604   -3.4806    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2717   -2.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4892   -3.0803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8716   -2.5350    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0352   -1.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8220   -1.4649    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4363   -2.0119    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9887   -0.6573    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3655   -0.1092    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5295    0.6953    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3113    0.9589    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9294    0.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7657   -0.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750    1.7671    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8545    2.3074    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0155    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7963    3.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4164    2.8340    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2559    2.0226    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4664   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4636   -3.9322    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.1852   -5.1648    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7480   -3.5224    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  6  7  1  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 31 33  2  0     0  0
  5  4  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.82390874094432

><pIC50 value against TTDC00024>
7.13667713987954

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00007>
6.62708799702989

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          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 TTDS00007>
7.33724216831843

><pIC50 value against TTDC00024>
7.33724216831843

$$$$

          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 TTDS00007>
7.72124639904717

><pIC50 value against TTDC00024>
8.04575749056067

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
   -7.1520   -9.4675    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3238  -10.2771    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7118  -10.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3737   -9.2056    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7527   -9.7495    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9178  -10.5590    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1991  -10.9661    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5896  -10.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9319   -9.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5258   -8.9393    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7077   -8.8510    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8679   -8.1939    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2602   -7.6373    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5440   -8.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8330   -7.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8367   -6.8074    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5575   -6.3992    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2657   -6.8166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5647   -5.5751    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8476   -5.1584    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8527   -4.3379    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5682   -3.9282    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2801   -4.3452    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2766   -5.1719    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5721   -3.1040    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.35654732351381

><pIC50 value against TTDC00024>
7.08618614761628

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.6792    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  9  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 32  1  0     0  0
 32 29  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 18 13  1  0     0  0
 17 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.52287874528034

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

          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 TTDS00007>
7.22184874961636

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00007>
8.69897000433602

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

  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 TTDS00007>
7.22184874961636

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
    9.7204  -10.5559    0.0000 C   0  0
    9.7191  -11.3789    0.0000 C   0  0
   10.4351  -11.7896    0.0000 C   0  0
   10.4332  -10.1408    0.0000 C   0  0
   11.1454  -10.5519    0.0000 C   0  0
   11.1457  -11.3789    0.0000 C   0  0
   11.9338  -11.6313    0.0000 N   0  0
   12.4163  -10.9695    0.0000 C   0  0
   11.9332  -10.2992    0.0000 C   0  0
   13.2413  -10.9736    0.0000 O   0  0
   12.1881   -9.5084    0.0000 C   0  0
   11.6327   -8.8925    0.0000 C   0  0
   11.8881   -8.1111    0.0000 C   0  0
   11.3291   -7.5000    0.0000 C   0  0
   10.5268   -7.6747    0.0000 C   0  0
   10.2733   -8.4574    0.0000 C   0  0
   10.8253   -9.0738    0.0000 C   0  0
   12.9937   -9.3379    0.0000 N   0  0
   13.2484   -8.5471    0.0000 C   0  0
   14.0443   -8.3744    0.0000 C   0  0
   14.2991   -7.5844    0.0000 C   0  0
   13.7479   -6.9720    0.0000 C   0  0
   12.9385   -7.1551    0.0000 C   0  0
   12.6876   -7.9359    0.0000 C   0  0
    9.0037  -11.7896    0.0000 C   0  0
    8.2879  -11.3797    0.0000 O   0  0
    9.0041  -12.6146    0.0000 O   0  0
    8.2875  -10.5546    0.0000 C   0  0
   13.9976   -6.1885    0.0000 N   0  0
   14.8022   -6.0084    0.0000 C   0  0
   13.4428   -5.5762    0.0000 C   0  0
   15.3615   -6.6206    0.0000 C   0  0
   15.0519   -5.2248    0.0000 O   0  0
   16.1661   -6.4449    0.0000 N   0  0
   16.7819   -6.9907    0.0000 C   0  0
   17.4948   -6.5756    0.0000 N   0  0
   17.3191   -5.7666    0.0000 C   0  0
   16.4983   -5.6844    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 30 33  2  0
 15 16  1  0
 32 34  1  0
 34 35  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00007>
7.25963731050576

><pIC50 value against TTDC00024>
7.18045606445813

$$$$

          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 TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    1.9750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1750   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16 17  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 28  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  9  6  1  0     0  0
 18 16  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
6.27572413039921

><pIC50 value against TTDC00024>
8.58502665202918

$$$$

          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 TTDS00007>
7

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 28  0     0  0            999 V2000
   13.3722   -0.6059    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2063   -1.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8219   -1.9615    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1487   -0.3430    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7704   -0.8859    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6065   -1.6954    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3256   -2.1014    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9341   -1.5429    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5909   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9960   -0.0743    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8137    0.0153    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6529    0.6706    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2597    1.2279    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9762    0.8189    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6865    1.2348    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6817    2.0596    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9604    2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2530    2.0484    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9522    3.2905    0.0000 N   0  0  3  0  0  0           0  0  0
   17.6685    3.7082    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6623    4.5347    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9464    4.9408    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2352    4.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2398    3.6927    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
7

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.1324  -17.5084    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8514  -17.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8514  -16.2662    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1324  -15.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5821  -17.0959    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5820  -16.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -16.0038    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8658  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -17.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1332  -15.0241    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8481  -14.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5610  -15.0284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5576  -13.3783    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8462  -13.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2767  -13.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2718  -14.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0538  -14.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5419  -14.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0616  -13.5415    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6303  -15.2192    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0782  -14.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4373  -15.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6908  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -16.0136    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -16.2686    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -17.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -17.3484    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3669  -14.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6317  -17.5785    0.0000 C   0  0  0  0  0  0           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
 18 28  1  0     0  0
 15 13  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.57186520597121

><pIC50 value against TTDC00024>
7.10790539730952

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -0.8125    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6708    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9625   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 27  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 25  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00007>
6.55284196865778

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -5.9531  -10.2538    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9545  -11.0810    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2417  -11.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2437   -9.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5259  -10.2497    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5207  -11.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7328  -11.3271    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2511  -10.6553    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7412   -9.9895    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4912   -9.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7082   -8.9448    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9798   -8.5404    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4993   -7.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7168   -8.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1106   -7.5690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2856   -6.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0723   -6.5187    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6752   -7.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2513   -5.7137    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6373   -5.1553    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8136   -4.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5992   -4.1016    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2090   -4.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0330   -5.4668    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7753   -3.2960    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1611   -2.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3344   -1.9371    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1192   -1.6824    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7310   -2.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5581   -3.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6742   -9.8420    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6734   -9.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3883   -8.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3837   -7.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0995   -7.3691    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8141   -7.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8083   -8.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0931   -9.0191    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00024>
8.09691001300806

$$$$

          11280715532D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   17.5011   -4.6695    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4942   -5.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2040   -5.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2134   -4.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9284   -4.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9233   -5.5020    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7078   -5.7623    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1979   -5.0966    0.0000 N   0  0  0  0  0  0           0  0  0
   19.7161   -4.4249    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9758   -3.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7619   -3.3968    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4954   -2.9767    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9842   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7667   -2.5764    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3844   -2.0311    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2208   -1.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4340   -0.9609    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8197   -1.5079    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2673   -0.1533    0.0000 N   0  0  3  0  0  0           0  0  0
   20.8904    0.3947    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7263    1.1992    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9446    1.4628    0.0000 C   0  0  3  0  0  0           0  0  0
   19.3266    0.9155    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4902    0.1046    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7810    2.2710    0.0000 N   0  0  3  0  0  0           0  0  0
   20.4014    2.8113    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2404    3.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4596    3.8830    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8395    3.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0001    2.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7766   -5.9031    0.0000 C   0  0  3  0  0  0           0  0  0
   16.0575   -6.3084    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1823   -6.6209    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3717   -5.1846    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  2 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 31 33  1  0     0  0
  5  4  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.69897000433602

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

  SciTegic01161211233D

 35 39  0  0  0  0            999 V2000
    2.8361  -10.3125    0.0000 C   0  0
    2.8349  -11.1398    0.0000 C   0  0
    3.5497  -11.5527    0.0000 C   0  0
    3.5479   -9.8997    0.0000 C   0  0
    4.2633  -10.3088    0.0000 C   0  0
    4.2636  -11.1399    0.0000 C   0  0
    5.0540  -11.3965    0.0000 N   0  0
    5.5424  -10.7240    0.0000 C   0  0
    5.0536  -10.0518    0.0000 C   0  0
    6.3674  -10.7237    0.0000 O   0  0
    5.3083   -9.2671    0.0000 C   0  0
    4.7561   -8.6542    0.0000 C   0  0
    5.0155   -7.8700    0.0000 C   0  0
    4.4640   -7.2574    0.0000 C   0  0
    3.6562   -7.4290    0.0000 C   0  0
    3.4027   -8.2185    0.0000 C   0  0
    3.9559   -8.8278    0.0000 C   0  0
    6.1152   -9.0954    0.0000 N   0  0
    6.3699   -8.3107    0.0000 C   0  0
    7.1760   -8.1409    0.0000 C   0  0
    7.4308   -7.3571    0.0000 C   0  0
    6.8783   -6.7432    0.0000 C   0  0
    6.0677   -6.9185    0.0000 C   0  0
    5.8167   -7.7021    0.0000 C   0  0
    7.1319   -5.9581    0.0000 C   0  0
    7.9386   -5.7853    0.0000 N   0  0
    8.4915   -6.4021    0.0000 C   0  0
    9.2951   -6.2319    0.0000 C   0  0
    9.5529   -5.4479    0.0000 C   0  0
    9.0007   -4.8337    0.0000 C   0  0
    8.1907   -5.0035    0.0000 C   0  0
    2.1201  -11.5518    0.0000 C   0  0
    1.4060  -11.1387    0.0000 O   0  0
    2.1195  -12.3768    0.0000 O   0  0
    1.4066  -10.3137    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  2  0
  6  7  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00007>
6.83564714421556

><pIC50 value against TTDC00024>
7.14874165128093

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    7.8852  -20.1318    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8782  -20.9590    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5880  -21.3766    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5974  -19.7241    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3124  -20.1376    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3073  -20.9643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0919  -21.2246    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5820  -20.5589    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1002  -19.8872    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3599  -19.1045    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1459  -18.8591    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8795  -18.4390    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3683  -17.7747    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1508  -18.0386    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7684  -17.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6048  -16.6841    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8181  -16.4231    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2038  -16.9701    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6513  -15.6155    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2745  -15.0675    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1105  -14.2629    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3287  -13.9994    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7106  -14.5467    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8743  -15.3576    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1650  -13.1911    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7854  -12.6508    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6245  -11.8456    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8437  -11.5791    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2235  -12.1241    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3842  -12.9357    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5992  -18.8994    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8860  -18.4855    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8878  -17.6608    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6014  -17.2528    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6035  -16.4289    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8898  -16.0142    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1724  -16.4293    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1737  -17.2519    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  4 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.20065945054642

><pIC50 value against TTDC00024>
7.0268721464003

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    9.2055   -0.0895    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2055   -0.9151    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9176   -1.3240    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9176    0.3271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6298   -0.0895    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6309   -0.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3424   -1.3247    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0574   -0.9133    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0563   -0.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3402    0.3264    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7673    0.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5216   -0.0112    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8534    1.1453    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6609    1.3173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0693    0.6034    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8900    0.6012    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3031    1.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8895    2.0268    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0703    2.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7723   -1.3262    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3381    1.1519    0.0000 N   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  2  0     0  0
 14 13  1  0     0  0
 13 11  2  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  1  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  1  0     0  0
  5 10  2  0     0  0
 17 18  2  0     0  0
  6  7  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.65757731917779

><pIC50 value against TTDC00024>
7.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5208   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    3.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 31  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 39  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 30  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.18045606445813

><pIC50 value against TTDC00024>
9.39794000867204

$$$$

          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 TTDS00007>
7

><pIC50 value against TTDC00024>
5.09691001300806

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.8303    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.7411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -1.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
 12  5  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 20  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
5.55284196865778

><pIC50 value against TTDC00024>
5.17392519729917

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 19 12  2  0     0  0
 10 20  1  0     0  0
 17  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.11918640771921

><pIC50 value against TTDC00024>
8.18708664335714

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  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  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
  9 13  1  0     0  0
 17  7  1  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.52287874528034

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

          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 TTDS00007>
7.30102999566398

><pIC50 value against TTDC00024>
5.17392519729917

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 18  2  0     0  0
 15  2  2  0     0  0
 16 10  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  6  9  1  0     0  0
 17 15  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.52287874528034

><pIC50 value against TTDC00024>
5.03151705144606

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   11.1667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   12.6917   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7500   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5875   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.6792    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  8  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 29  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 13  1  0     0  0
 12 21  1  0     0  0
 19 22  1  0     0  0
 15  6  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.69897000433602

><pIC50 value against TTDC00024>
7

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
7.18708664335714

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00007>
6.76955107862173

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.2139    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
6.79048498545737

><pIC50 value against TTDC00024>
7.04575749056067

$$$$

          11280715452D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.8167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6208   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0583   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.08618614761628

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
    5.0697   -0.0746    0.0000 N   0  0
    4.9560   -2.5448    0.0000 N   0  0
    4.2628   -2.0958    0.0000 C   0  0
    4.3021   -1.2749    0.0000 N   0  0
    5.0368   -0.8995    0.0000 C   0  0
    5.7299   -1.3443    0.0000 C   0  0
    6.4624   -0.9724    0.0000 C   0  0
    7.1555   -1.4215    0.0000 C   0  0
    7.1162   -2.2424    0.0000 C   0  0
    6.3815   -2.6178    0.0000 C   0  0
    5.6883   -2.1688    0.0000 C   0  0
    7.8093   -2.6873    0.0000 O   0  0
    7.7677   -3.5117    0.0000 C   0  0
    7.8902   -1.0419    0.0000 O   0  0
    8.5833   -1.4910    0.0000 C   0  0
    5.7823    0.3429    0.0000 C   0  0
    5.7800    1.1648    0.0000 C   0  0
    6.4925    1.5781    0.0000 C   0  0
    7.2074    1.1736    0.0000 C   0  0
    7.2118    0.3481    0.0000 C   0  0
    6.4992   -0.0693    0.0000 C   0  0
    5.0630    1.5729    0.0000 F   0  0
    7.9199    1.5869    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 11  1  0
  1  5  1  0
 12 13  1  0
  9 12  1  0
 14 15  1  0
  8 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
  1 16  1  0
M  END

><pIC50 value against TTDS00007>
6

><pIC50 value against TTDC00024>
5.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 14  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 22 21  2  0     0  0
 10 18  1  0     0  0
 16  8  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.95860731484177

><pIC50 value against TTDC00024>
8.39794000867204

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.8027  -19.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016  -20.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164  -21.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146  -19.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300  -19.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334  -20.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526  -21.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730  -20.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695  -19.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457  -19.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886  -21.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776  -19.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323  -19.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613  -18.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677  -18.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800  -19.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012  -19.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110  -18.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739  -17.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412  -18.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017  -17.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235  -17.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314  -16.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -15.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920  -15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -16.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287  -14.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
8.09691001300806

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00007>
7.74472749489669

><pIC50 value against TTDC00024>
6.23657200643706

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    6.2572   -7.4604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2572   -8.2859    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9694   -8.6948    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9694   -7.0438    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6815   -7.4604    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6825   -8.2859    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3940   -8.6954    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1089   -8.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1079   -7.4586    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3919   -7.0445    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8188   -7.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5730   -7.3821    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9049   -6.2256    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7123   -6.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1207   -6.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9413   -6.7697    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3544   -6.0587    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9408   -5.3442    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1217   -5.3455    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8237   -8.6969    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3897   -6.2190    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1798   -6.0595    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5868   -6.7777    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4087   -6.7804    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8258   -6.0677    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4150   -5.3507    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5869   -5.3463    0.0000 C   0  0  0  0  0  0           0  0  0
 14 13  1  0     0  0
 13 11  2  0     0  0
  9 11  1  0     0  0
  1  4  2  0     0  0
  2  3  2  0     0  0
 14 15  1  0     0  0
  3  6  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
 16 17  1  0     0  0
  5 10  2  0     0  0
 17 18  2  0     0  0
  6  7  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  8  9  2  0     0  0
 10 21  1  0     0  0
  9 10  1  0     0  0
 17 22  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
 12 15  2  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00024>
7.32790214206428

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
6.05948351506743

><pIC50 value against TTDC00024>
5.91506642506328

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2000   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9208   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.32790214206428

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

          11280715512D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -2.1272  -25.4482    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4106  -25.0345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4133  -24.2034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1289  -23.7937    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8423  -25.0349    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8456  -24.2099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6314  -23.9581    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1136  -24.6276    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6258  -25.2930    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6947  -25.4462    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1315  -22.9678    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6995  -23.7880    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0552  -24.1185    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6169  -22.9636    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1903  -22.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6038  -23.5005    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4247  -23.4971    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8332  -22.7831    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4147  -22.0710    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5951  -22.0779    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8778  -26.0795    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  5  6  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3 12  1  0     0  0
 12 13  2  0     0  0
  5  1  1  0     0  0
  2  3  1  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  6  1  0     0  0
  9 21  1  0     0  0
M  END

><pIC50 value against TTDS00007>
5.36653154442041

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

  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 TTDS00007>
7.39794000867204

><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 TTDS00007>
7

><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 TTDS00007>
7.60205999132796

><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 TTDS00007>
7.15490195998574

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

  SciTegic01161211243D

 32 35  0  0  0  0            999 V2000
   -3.4707   -2.5410    0.0000 C   0  0
   -3.4719   -3.3636    0.0000 C   0  0
   -2.7531   -3.7785    0.0000 C   0  0
   -2.7550   -2.1307    0.0000 C   0  0
   -2.0446   -2.5370    0.0000 C   0  0
   -2.0443   -3.3636    0.0000 C   0  0
   -1.2571   -3.6185    0.0000 N   0  0
   -0.7742   -2.9590    0.0000 C   0  0
   -1.2577   -2.2862    0.0000 C   0  0
    0.0503   -2.9631    0.0000 O   0  0
   -1.0002   -1.4963    0.0000 C   0  0
   -1.5568   -0.8831    0.0000 C   0  0
   -1.3033   -0.0982    0.0000 C   0  0
   -1.8591    0.5100    0.0000 C   0  0
   -2.6605    0.3336    0.0000 C   0  0
   -2.9166   -0.4481    0.0000 C   0  0
   -2.3635   -1.0617    0.0000 C   0  0
   -0.1998   -1.3240    0.0000 N   0  0
    0.0575   -0.5342    0.0000 C   0  0
    0.8526   -0.3642    0.0000 C   0  0
    1.1101    0.4248    0.0000 C   0  0
    0.5577    1.0346    0.0000 C   0  0
   -0.2512    0.8541    0.0000 C   0  0
   -0.5000    0.0743    0.0000 C   0  0
   -4.1902   -3.7874    0.0000 C   0  0
   -4.9134   -3.3733    0.0000 O   0  0
   -4.1898   -4.6119    0.0000 O   0  0
   -5.6256   -3.7923    0.0000 C   0  0
    0.8068    1.8187    0.0000 C   0  0
    1.6104    1.9950    0.0000 N   0  0
    1.8594    2.7791    0.0000 C   0  0
    2.1649    1.3873    0.0000 C   0  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00007>
6.7619538968712

><pIC50 value against TTDC00024>
7.08618614761628

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.8375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9750   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6875   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4125   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  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 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 24  1  0     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 17 13  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.52287874528034

><pIC50 value against TTDC00024>
5.0268721464003

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.6042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.1125    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
 14 10  1  0     0  0
  9 19  1  0     0  0
 22 18  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.39794000867204

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

          11280715512D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    9.7654  -13.7960    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4819  -13.3823    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792  -12.5513    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7637  -12.1415    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0503  -13.3827    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0470  -12.5577    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2613  -12.3060    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7791  -12.9754    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2668  -13.6408    0.0000 S   0  0  0  0  0  0           0  0  0
   11.1978  -13.7940    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7612  -11.3157    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1930  -12.1359    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9476  -12.4664    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2756  -11.3115    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0828  -11.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4962  -11.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3171  -11.8450    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7256  -11.1310    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3071  -10.4189    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4876  -10.4258    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  1  0     0  0
  2 10  1  0     0  0
  5  6  2  0     0  0
  4 11  1  0     0  0
  1  2  2  0     0  0
  3 12  1  0     0  0
 12 13  2  0     0  0
  5  1  1  0     0  0
  2  3  1  0     0  0
 13 16  1  0     0  0
 15 14  1  0     0  0
 14 12  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00007>
6.87942606879415

><pIC50 value against TTDC00024>
6.45842075605342

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    2.5000   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.7792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5125    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
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   -0.3625   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  2  0     0  0
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  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  2  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  4  8  1  0     0  0
 19 18  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
5.52287874528034

><pIC50 value against TTDC00024>
7.69897000433602

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
    0.7750    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  5  1  0  0  0  0
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  9  6  2  0  0  0  0
 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
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 37 12  2  0  0  0  0
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 13 36  2  0  0  0  0
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 33 17  2  0  0  0  0
 38 18  1  0  0  0  0
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 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
7.46852108295774

><pIC50 value against TTDC00024>
7.42021640338319

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    0.9387    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    3.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7637    2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4782    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7637    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2271   -2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9940   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8446   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  0  0  0  0
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 28 29  2  0  0  0  0
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M  END

><pIC50 value against TTDS00007>
6.43179827593301

><pIC50 value against TTDC00024>
5.23657200643706

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
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 23  9  1  0     0  0
 24  4  1  0     0  0
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 28 22  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
8.17392519729917

><pIC50 value against TTDC00024>
8.13667713987954

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00007>
6.88605664769316

><pIC50 value against TTDC00024>
5.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.4708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0458   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.38721614328026

><pIC50 value against TTDC00024>
8.32790214206428

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24  4  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
  7 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.76955107862173

><pIC50 value against TTDC00024>
7.67778070526608

$$$$

  Mrv0541 04051115152D          

 38 40  0  0  0  0            999 V2000
   -5.2295   -3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3318    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3687    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2590    2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6048    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3687   -2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6387    2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9088    1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 38  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 35  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
6.72124639904717

><pIC50 value against TTDC00024>
8.15490195998574

$$$$
